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-[1-(thiophen-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 658660
• Molecular Formular: C25H25N5OS
• Molecular Mass: 443.5639
• Monoisotopic Mass: 443.17798145
• SMILES: c1(C(=O)N(C(c2sccc2)C)C)c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C
• Canonical SMILES: CC(N(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)C)c1cccs1
• InChI: InChI=1S/C25H25N5OS/c1-16-21(24(31)29(3)17(2)22-12-7-13-32-22)15-27-30(16)25-26-14-19-10-6-9-18-8-4-5-11-20(18)23(19)28-25/h4-5,7-8,11-15,17H,6,9-10H2,1-3H3
• InChIKey: YEPWNOOBDBJBHZ-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-[1-(thiophen-2-yl)ethyl]-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-[1-(thiophen-2-yl)ethyl]pyrazole-4-carboxamide
• Synonyms: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N,5-dimethyl-N-[1-(2-thienyl)ethyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.406575
• LogD (pH = 7.4): 5.4065843
• Log P: 5.4065843
• Molar Refractivity: 128.6182 cm^3
• Polarizability: 48.91245 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.87
• LOG S: -6.52
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4