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

• ChemBase编号: 758538
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c12n(nc(c1)CNS(=O)(=O)Cc1ccccc1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C17H22N4O3S/c1-14(22)20-8-5-9-21-17(12-20)10-16(19-21)11-18-25(23,24)13-15-6-3-2-4-7-15/h2-4,6-7,10,18H,5,8-9,11-13H2,1H3
• InChIKey: HFDJWINTNJEVBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6314535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22443502
• LogD (pH = 7.4): -0.22663023
• Log P: -0.22437903
• 摩尔折射率: 106.2816 cm^3
• 极化性: 37.27793 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.07
• LOG S: -3.21
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4