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-[1-(thiophen-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 658660
• 分子式: C25H25N5OS
• 平均质量: 443.5639
• 单一同位素质量: 443.17798145
• SMILES: c1(C(=O)N(C(c2sccc2)C)C)c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C
• Canonical SMILES: CC(N(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)C)c1cccs1
• InChI: InChI=1S/C25H25N5OS/c1-16-21(24(31)29(3)17(2)22-12-7-13-32-22)15-27-30(16)25-26-14-19-10-6-9-18-8-4-5-11-20(18)23(19)28-25/h4-5,7-8,11-15,17H,6,9-10H2,1-3H3
• InChIKey: YEPWNOOBDBJBHZ-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-[1-(thiophen-2-yl)ethyl]-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-[1-(thiophen-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N,5-dimethyl-N-[1-(2-thienyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.406575
• LogD (pH = 7.4): 5.4065843
• Log P: 5.4065843
• 摩尔折射率: 128.6182 cm^3
• 极化性: 48.91245 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 4.87
• LOG S: -6.52
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4