N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 659454
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NCc1nn2c(c1)CN(C(=O)C1CCC1)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1[nH]nc(c1)C(C)C)C1CCC1
• InChI: InChI=1S/C20H28N6O2/c1-13(2)17-10-18(23-22-17)19(27)21-11-15-9-16-12-25(7-4-8-26(16)24-15)20(28)14-5-3-6-14/h9-10,13-14H,3-8,11-12H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: POPIHLVYCVIGKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-isopropyl-2H-pyrazole-3-carboxamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.745712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.08138
• LogD (pH = 7.4): 1.079628
• Log P: 1.0815365
• 摩尔折射率: 117.9727 cm^3
• 极化性: 40.0215 Å^3
• 极化表面积: 95.91 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: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.5
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5