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

• ChemBase编号: 546307
• 分子式: C29H26N6O
• 平均质量: 474.55634
• 单一同位素质量: 474.21680948
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C29H26N6O/c1-19-25(28(36)34(2)18-22-11-6-14-26-23(22)13-7-15-30-26)17-32-35(19)29-31-16-21-10-5-9-20-8-3-4-12-24(20)27(21)33-29/h3-4,6-8,11-17H,5,9-10,18H2,1-2H3
• InChIKey: YBDSFJIWQMMIHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N,5-dimethyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N,5-dimethyl-N-(quinolin-5-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N,5-dimethyl-N-(5-quinolinylmethyl)-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): 5.21669
• LogD (pH = 7.4): 5.2345495
• Log P: 5.2347827
• 摩尔折射率: 141.2308 cm^3
• 极化性: 55.084698 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.58
• LOG S: -6.29
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4