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

• ChemBase编号: 396180
• 分子式: C27H26N6O
• 平均质量: 450.53494
• 单一同位素质量: 450.21680948
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C1CC1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)Cc1ccncc1
• InChI: InChI=1S/C27H26N6O/c1-2-32(17-18-11-13-28-14-12-18)26(34)23-16-30-33(25(23)20-8-9-20)27-29-15-21-10-7-19-5-3-4-6-22(19)24(21)31-27/h3-6,11-16,20H,2,7-10,17H2,1H3
• InChIKey: MDAJQWFOWPBQNH-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-ethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-ethyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-ethyl-N-(4-pyridinylmethyl)-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): 4.0858564
• LogD (pH = 7.4): 4.193845
• Log P: 4.195464
• 摩尔折射率: 132.4936 cm^3
• 极化性: 50.480057 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.61
• LOG S: -6.08
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5