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-(pyridin-3-yl)propan-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 429386
• 分子式: C28H28N6O
• 平均质量: 464.56152
• 单一同位素质量: 464.23245955
• SMILES: n1(c(c(C(=O)NC(Cc2cnccc2)C)cn1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: CC(NC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)Cc1cccnc1
• InChI: InChI=1S/C28H28N6O/c1-18(14-19-6-5-13-29-15-19)32-27(35)24-17-31-34(26(24)21-11-12-21)28-30-16-22-9-4-8-20-7-2-3-10-23(20)25(22)33-28/h2-3,5-7,10,13,15-18,21H,4,8-9,11-12,14H2,1H3,(H,32,35)
• InChIKey: WHEBKOUGDSGKQM-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-(pyridin-3-yl)propan-2-yl]-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-(pyridin-3-yl)propan-2-yl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-[1-methyl-2-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.597935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.67423
• LogD (pH = 7.4): 4.763485
• Log P: 4.7647853
• 摩尔折射率: 136.6231 cm^3
• 极化性: 52.32662 Å^3
• 极化表面积: 85.59 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: 3.78
• LOG S: -7.45
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6