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

• ChemBase编号: 353555
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: c12n(nc(c1)CNC(=O)CCS(=O)(=O)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)CCS(=O)(=O)C)C
• InChI: InChI=1S/C16H28N4O3S/c1-13(2)11-19-6-4-7-20-15(12-19)9-14(18-20)10-17-16(21)5-8-24(3,22)23/h9,13H,4-8,10-12H2,1-3H3,(H,17,21)
• InChIKey: DVTAMHPTSLVZQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.159004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.653933
• LogD (pH = 7.4): -1.9005342
• Log P: -0.7891121
• 摩尔折射率: 106.0075 cm^3
• 极化性: 37.207703 Å^3
• 极化表面积: 84.3 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: 5
• 质子供体: 1
• Log P: -0.81
• LOG S: -2.42
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7