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

• ChemBase编号: 549188
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1cc(OC)ccc1CC2)C
• InChI: InChI=1S/C23H25N5O3/c1-27(9-10-29)22(30)19-13-25-28(21(19)15-4-5-15)23-24-12-16-6-3-14-7-8-17(31-2)11-18(14)20(16)26-23/h7-8,11-13,15,29H,3-6,9-10H2,1-2H3
• InChIKey: CTRMOUJYYJVQSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574231
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4840755
• LogD (pH = 7.4): 2.4840822
• Log P: 2.4840822
• 摩尔折射率: 118.0448 cm^3
• 极化性: 44.92203 Å^3
• 极化表面积: 93.37 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: 7
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.79
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5