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

• ChemBase编号: 647798
• 分子式: C27H34N6O
• 平均质量: 458.59846
• 单一同位素质量: 458.27940974
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C1CC1)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)C)CC
• InChI: InChI=1S/C27H34N6O/c1-4-32(5-2)16-15-31(3)26(34)23-18-29-33(25(23)20-13-14-20)27-28-17-21-11-8-10-19-9-6-7-12-22(19)24(21)30-27/h6-7,9,12,17-18,20H,4-5,8,10-11,13-16H2,1-3H3
• InChIKey: HIKZHGSGHOTYSM-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-[2-(diethylamino)ethyl]-N-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-[2-(diethylamino)ethyl]-N-methylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-methyl-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): 1.3012432
• LogD (pH = 7.4): 2.8885074
• Log P: 4.5086846
• 摩尔折射率: 137.4066 cm^3
• 极化性: 52.528446 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.68
• LOG S: -5.11
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5