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

• ChemBase编号: 522390
• 分子式: C28H36N6O2
• 平均质量: 488.62444
• 单一同位素质量: 488.28997442
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1cc(OC)ccc1CC2)CCN(CC)CC
• InChI: InChI=1S/C28H36N6O2/c1-5-32(6-2)14-15-33(7-3)27(35)24-18-30-34(26(24)20-9-10-20)28-29-17-21-11-8-19-12-13-22(36-4)16-23(19)25(21)31-28/h12-13,16-18,20H,5-11,14-15H2,1-4H3
• InChIKey: QFAZQGAXEDEMCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-N-ethyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-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): 1.056051
• LogD (pH = 7.4): 2.6435452
• Log P: 4.2632527
• 摩尔折射率: 144.0174 cm^3
• 极化性: 55.036373 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.68
• LOG S: -4.97
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5