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

• ChemBase编号: 574394
• 分子式: C24H22N6OS
• 平均质量: 442.53608
• 单一同位素质量: 442.15758035
• SMILES: n1(c(c(cn1)C(=O)NCc1nccs1)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)NCc1nccs1
• InChI: InChI=1S/C24H22N6OS/c31-23(26-14-20-25-10-11-32-20)19-13-28-30(22(19)16-8-9-16)24-27-12-17-6-3-5-15-4-1-2-7-18(15)21(17)29-24/h1-2,4,7,10-13,16H,3,5-6,8-9,14H2,(H,26,31)
• InChIKey: PCBMOBWMJWOGDW-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-(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.19262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.008978
• LogD (pH = 7.4): 4.009177
• Log P: 4.0091805
• 摩尔折射率: 124.1416 cm^3
• 极化性: 47.30825 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.3
• LOG S: -7.22
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5