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

• ChemBase编号: 329974
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)Cc2cscc2)CCC1)C
• Canonical SMILES: O=C(Cc1cscc1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O3S2/c1-24(21,22)18-4-2-5-19-14(10-18)8-13(17-19)9-16-15(20)7-12-3-6-23-11-12/h3,6,8,11H,2,4-5,7,9-10H2,1H3,(H,16,20)
• InChIKey: JEMIPMFKAGMFDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.598228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48628774
• LogD (pH = 7.4): -0.48626018
• Log P: -0.48625958
• 摩尔折射率: 103.3729 cm^3
• 极化性: 36.00033 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: -0.43
• LOG S: -2.83
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4