4-{5-cyclopropyl-4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

• ChemBase编号: 546751
• 分子式: C30H30N6O
• 平均质量: 490.5988
• 单一同位素质量: 490.24810961
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C30H30N6O/c37-29(35-16-12-21(13-17-35)20-10-14-31-15-11-20)26-19-33-36(28(26)23-8-9-23)30-32-18-24-6-3-5-22-4-1-2-7-25(22)27(24)34-30/h1-2,4,7,10-11,14-15,18-19,21,23H,3,5-6,8-9,12-13,16-17H2
• InChIKey: KCVZRFLOFRBJRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-cyclopropyl-4-[4-(pyridin-4-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• IUPAC传统名: 4-{5-cyclopropyl-4-[4-(pyridin-4-yl)piperidine-1-carbonyl]pyrazol-1-yl}-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• 别名: 2-(5-cyclopropyl-4-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}-1H-pyrazol-1-yl)-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7147927
• LogD (pH = 7.4): 4.828225
• Log P: 4.8299413
• 摩尔折射率: 144.519 cm^3
• 极化性: 55.28107 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.11
• LOG S: -7.69
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4