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

• ChemBase编号: 422468
• 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)NCCc1nc(ccc1)C)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: Cc1cccc(n1)CCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C28H28N6O/c1-18-6-4-10-22(32-18)14-15-29-27(35)24-17-31-34(26(24)20-12-13-20)28-30-16-21-9-5-8-19-7-2-3-11-23(19)25(21)33-28/h2-4,6-7,10-11,16-17,20H,5,8-9,12-15H2,1H3,(H,29,35)
• InChIKey: RZMFGEVKDIUKOR-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-(6-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-(6-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-(6-methyl-2-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.486549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3204756
• LogD (pH = 7.4): 4.5064144
• Log P: 4.5094037
• 摩尔折射率: 136.218 cm^3
• 极化性: 52.24956 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: 3.97
• LOG S: -8.46
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6