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-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 756379
• 分子式: C27H26N6O
• 平均质量: 450.53494
• 单一同位素质量: 450.21680948
• SMILES: n1(c(c(cn1)C(=O)NCCc1ccncc1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)NCCc1ccncc1
• InChI: InChI=1S/C27H26N6O/c34-26(29-15-12-18-10-13-28-14-11-18)23-17-31-33(25(23)20-8-9-20)27-30-16-21-6-3-5-19-4-1-2-7-22(19)24(21)32-27/h1-2,4,7,10-11,13-14,16-17,20H,3,5-6,8-9,12,15H2,(H,29,34)
• InChIKey: LNECLFNZCXINOM-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-(pyridin-4-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-(pyridin-4-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-(4-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.48733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2319083
• LogD (pH = 7.4): 4.3464737
• Log P: 4.3482103
• 摩尔折射率: 132.2043 cm^3
• 极化性: 50.482548 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: 3.36
• LOG S: -7.59
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6