1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 848346
• Molecular Formular: C29H31N5O3
• Molecular Mass: 497.58814
• Monoisotopic Mass: 497.24268988
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)c2cnn(c2C)c2ncc3c(n2)c2ccccc2CCC3)C)ccc1OC
• InChI: InChI=1S/C29H31N5O3/c1-19-24(28(35)33(2)15-14-20-12-13-25(36-3)26(16-20)37-4)18-31-34(19)29-30-17-22-10-7-9-21-8-5-6-11-23(21)27(22)32-29/h5-6,8,11-13,16-18H,7,9-10,14-15H2,1-4H3
• InChIKey: ACFUYYUDGLFWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethylpyrazole-4-carboxamide
• Synonyms: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.0504375
• LogD (pH = 7.4): 5.0504465
• Log P: 5.050447
• Molar Refractivity: 144.9909 cm^3
• Polarizability: 55.30051 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.26
• LOG S: -6.64
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 5