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-(3-methylpyridin-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 630576
• 分子式: C28H28N6O
• 平均质量: 464.56152
• 单一同位素质量: 464.23245955
• SMILES: n1(c(c(cn1)C(=O)NCCc1ncccc1C)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)NCCc1ncccc1C
• InChI: InChI=1S/C28H28N6O/c1-18-6-5-14-29-24(18)13-15-30-27(35)23-17-32-34(26(23)20-11-12-20)28-31-16-21-9-4-8-19-7-2-3-10-22(19)25(21)33-28/h2-3,5-7,10,14,16-17,20H,4,8-9,11-13,15H2,1H3,(H,30,35)
• InChIKey: SOXMSURBBVSTQB-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-(3-methylpyridin-2-yl)ethyl]-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-(3-methylpyridin-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-[2-(3-methyl-2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.486547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7602725
• LogD (pH = 7.4): 4.889506
• Log P: 4.8914547
• 摩尔折射率: 136.6677 cm^3
• 极化性: 52.24943 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: 3.92
• LOG S: -8.19
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6