5-cyclopropyl-N-ethyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 583837
• 分子式: C28H28N6O2
• 平均质量: 480.56092
• 单一同位素质量: 480.22737417
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C1CC1)C(=O)N(Cc1ccncc1)CC
• InChI: InChI=1S/C28H28N6O2/c1-3-33(17-18-10-12-29-13-11-18)27(35)24-16-31-34(26(24)20-5-6-20)28-30-15-21-7-4-19-8-9-22(36-2)14-23(19)25(21)32-28/h8-16,20H,3-7,17H2,1-2H3
• InChIKey: WAQCLYKEAUHFTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-ethyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-ethyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-ethyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(4-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9281855
• LogD (pH = 7.4): 4.0361733
• Log P: 4.037793
• 摩尔折射率: 138.9568 cm^3
• 极化性: 52.991226 Å^3
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.64
• LOG S: -5.84
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5