3-acetamido-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}butanamide

• ChemBase编号: 559284
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c12n(nc(c1)CNC(=O)CC(NC(=O)C)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CC(NC(=O)C)C)C
• InChI: InChI=1S/C18H31N5O2/c1-13(2)11-22-6-5-7-23-17(12-22)9-16(21-23)10-19-18(25)8-14(3)20-15(4)24/h9,13-14H,5-8,10-12H2,1-4H3,(H,19,25)(H,20,24)
• InChIKey: YKNVRDKQGOCMNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}butanamide
• IUPAC传统名: 3-acetamido-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}butanamide
• 别名: 3-(acetylamino)-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.403988
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8951879
• LogD (pH = 7.4): -1.1417888
• Log P: -0.030366814
• 摩尔折射率: 109.3389 cm^3
• 极化性: 37.898895 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.59
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7