5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-ethyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 739987
• 分子式: C28H28N6O
• 平均质量: 464.56152
• 单一同位素质量: 464.23245955
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C1CC1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)Cc1ccncc1
• InChI: InChI=1S/C28H28N6O/c1-2-33(18-19-12-14-29-15-13-19)27(35)24-17-31-34(26(24)21-10-11-21)28-30-16-22-8-5-7-20-6-3-4-9-23(20)25(22)32-28/h3-4,6,9,12-17,21H,2,5,7-8,10-11,18H2,1H3
• InChIKey: MDTHNYMZFHUICI-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-ethyl-N-(pyridin-4-ylmethyl)-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-ethyl-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-ethyl-N-(4-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5304255
• LogD (pH = 7.4): 4.6384134
• Log P: 4.640033
• 摩尔折射率: 137.0946 cm^3
• 极化性: 52.3243 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 4.17
• LOG S: -6.43
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5