5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(quinolin-6-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 587053
• 分子式: C30H26N6O
• 平均质量: 486.56704
• 单一同位素质量: 486.21680948
• SMILES: n1(c(c(cn1)C(=O)NCc1cc2c(nccc2)cc1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C30H26N6O/c37-29(32-16-19-10-13-26-22(15-19)8-4-14-31-26)25-18-34-36(28(25)21-11-12-21)30-33-17-23-7-3-6-20-5-1-2-9-24(20)27(23)35-30/h1-2,4-5,8-10,13-15,17-18,21H,3,6-7,11-12,16H2,(H,32,37)
• InChIKey: SAXOIWRIFKBHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(quinolin-6-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-(quinolin-6-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(6-quinolinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.457429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.398527
• LogD (pH = 7.4): 5.4343967
• Log P: 5.434876
• 摩尔折射率: 143.5275 cm^3
• 极化性: 56.190685 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.73
• LOG S: -8.59
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5