N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-hydroxy-4-methylpentanamide

• ChemBase编号: 516309
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c12n(nc(c1)CNC(=O)C(CC(C)C)O)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: CC(CC(C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)O)C
• InChI: InChI=1S/C19H30N4O3/c1-13(2)9-17(24)18(25)20-11-15-10-16-12-22(7-4-8-23(16)21-15)19(26)14-5-3-6-14/h10,13-14,17,24H,3-9,11-12H2,1-2H3,(H,20,25)
• InChIKey: XNNWTRGEQJHYJJ-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)-2-hydroxy-4-methylpentanamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-hydroxy-4-methylpentanamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-hydroxy-4-methylpentanamide

理论计算性质

JChem

• Acid pKa: 12.872661
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6338824
• LogD (pH = 7.4): 0.63390934
• Log P: 0.6339111
• 摩尔折射率: 109.8141 cm^3
• 极化性: 38.20601 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.42
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6