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

• ChemBase编号: 544556
• 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)NCCCc1ccncc1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)NCCCc1ccncc1
• InChI: InChI=1S/C28H28N6O/c35-27(30-14-4-5-19-12-15-29-16-13-19)24-18-32-34(26(24)21-10-11-21)28-31-17-22-8-3-7-20-6-1-2-9-23(20)25(22)33-28/h1-2,6,9,12-13,15-18,21H,3-5,7-8,10-11,14H2,(H,30,35)
• InChIKey: CKANAYJSSDYIDZ-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-[3-(pyridin-4-yl)propyl]-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-[3-(pyridin-4-yl)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-[3-(4-pyridinyl)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.491729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6760716
• LogD (pH = 7.4): 4.791035
• Log P: 4.792779
• 摩尔折射率: 136.8053 cm^3
• 极化性: 52.326683 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.85
• LOG S: -8.01
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7