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

• ChemBase ID: 546307
• Molecular Formular: C29H26N6O
• Molecular Mass: 474.55634
• Monoisotopic Mass: 474.21680948
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C29H26N6O/c1-19-25(28(36)34(2)18-22-11-6-14-26-23(22)13-7-15-30-26)17-32-35(19)29-31-16-21-10-5-9-20-8-3-4-12-24(20)27(21)33-29/h3-4,6-8,11-17H,5,9-10,18H2,1-2H3
• InChIKey: YBDSFJIWQMMIHQ-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,5-dimethyl-N-(quinolin-5-ylmethyl)-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,5-dimethyl-N-(quinolin-5-ylmethyl)pyrazole-4-carboxamide
• Synonyms: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N,5-dimethyl-N-(5-quinolinylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.21669
• LogD (pH = 7.4): 5.2345495
• Log P: 5.2347827
• Molar Refractivity: 141.2308 cm^3
• Polarizability: 55.084698 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.58
• LOG S: -6.29
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4