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-2-yl)propan-2-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 455890
• 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(Cc2ncccc2)C)cn1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: CC(NC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)Cc1ccccn1
• InChI: InChI=1S/C28H28N6O/c1-18(15-22-10-4-5-14-29-22)32-27(35)24-17-31-34(26(24)20-12-13-20)28-30-16-21-9-6-8-19-7-2-3-11-23(19)25(21)33-28/h2-5,7,10-11,14,16-18,20H,6,8-9,12-13,15H2,1H3,(H,32,35)
• InChIKey: AROMVBQVFXTTBL-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-2-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-2-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-(2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.597164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7513223
• LogD (pH = 7.4): 4.7940335
• Log P: 4.7946086
• 摩尔折射率: 136.0453 cm^3
• 极化性: 52.327133 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: -7.67
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6