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

• ChemBase编号: 318492
• 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)CS(=O)(=O)CC)CCCN(C2)CC(C)C
• Canonical SMILES: CCS(=O)(=O)CC(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C16H28N4O3S/c1-4-24(22,23)12-16(21)17-9-14-8-15-11-19(10-13(2)3)6-5-7-20(15)18-14/h8,13H,4-7,9-12H2,1-3H3,(H,17,21)
• InChIKey: AHKFXVDAIKTGQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 8.5905905
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8833128
• LogD (pH = 7.4): -0.44084764
• Log P: -0.37479502
• 摩尔折射率: 105.8077 cm^3

Provided by Chembridge

• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -3.97