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

• ChemBase编号: 329222
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1(c(c(cn1)C(=O)NC)C1CC1)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: CNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C21H21N5O/c1-22-20(27)17-12-24-26(19(17)14-9-10-14)21-23-11-15-7-4-6-13-5-2-3-8-16(13)18(15)25-21/h2-3,5,8,11-12,14H,4,6-7,9-10H2,1H3,(H,22,27)
• InChIKey: CJXIYBPJWZBJHQ-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-methyl-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-methylpyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.387238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5527413
• LogD (pH = 7.4): 3.5527477
• Log P: 3.5527482
• 摩尔折射率: 104.9936 cm^3
• 极化性: 39.940495 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -5.87
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3