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

• ChemBase编号: 329083
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1([nH]nc(c1)CC)C(=O)NCc1nn2c(c1)CN(C(=O)C1CCC1)CCC2
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C19H26N6O2/c1-2-14-10-17(22-21-14)18(26)20-11-15-9-16-12-24(7-4-8-25(16)23-15)19(27)13-5-3-6-13/h9-10,13H,2-8,11-12H2,1H3,(H,20,26)(H,21,22)
• InChIKey: AVUJXEZPVVBPGD-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-ethyl-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-ethyl-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-ethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.807863
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5383683
• LogD (pH = 7.4): 0.53689516
• Log P: 0.53855026
• 摩尔折射率: 113.3982 cm^3
• 极化性: 38.18793 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: -0.13
• LOG S: -3.1
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5