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

• ChemBase编号: 371562
• 分子式: C27H34N6O
• 平均质量: 458.59846
• 单一同位素质量: 458.27940974
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C1CC1)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)CCN(CC)CC
• InChI: InChI=1S/C27H34N6O/c1-4-31(5-2)15-16-32(6-3)26(34)23-18-29-33(25(23)20-12-13-20)27-28-17-21-14-11-19-9-7-8-10-22(19)24(21)30-27/h7-10,17-18,20H,4-6,11-16H2,1-3H3
• InChIKey: SSBHNAHUOSOOOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2137223
• LogD (pH = 7.4): 2.8012166
• Log P: 4.420924
• 摩尔折射率: 137.5542 cm^3
• 极化性: 52.52815 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.65
• LOG S: -5.14
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5