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

• ChemBase编号: 486157
• 分子式: C27H32N6O
• 平均质量: 456.58258
• 单一同位素质量: 456.26375967
• SMILES: n1(c(c(cn1)C(=O)NCC1N(CCC1)CC)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: CCN1CCCC1CNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C27H32N6O/c1-2-32-14-6-10-21(32)16-28-26(34)23-17-30-33(25(23)19-12-13-19)27-29-15-20-9-5-8-18-7-3-4-11-22(18)24(20)31-27/h3-4,7,11,15,17,19,21H,2,5-6,8-10,12-14,16H2,1H3,(H,28,34)
• InChIKey: OJDJNZNMAZAVJQ-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-[(1-ethylpyrrolidin-2-yl)methyl]-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-[(1-ethylpyrrolidin-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.470345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.522525
• LogD (pH = 7.4): 3.2746227
• Log P: 4.3937654
• 摩尔折射率: 134.9725 cm^3
• 极化性: 51.795288 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 4.34
• LOG S: -6.22
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5