5-chloro-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 759909
• 分子式: C14H17ClN4O3S2
• 平均质量: 388.89278
• 单一同位素质量: 388.0430601
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2sc(cc2)Cl)CCC1)C
• Canonical SMILES: Clc1ccc(s1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C14H17ClN4O3S2/c1-24(21,22)18-5-2-6-19-11(9-18)7-10(17-19)8-16-14(20)12-3-4-13(15)23-12/h3-4,7H,2,5-6,8-9H2,1H3,(H,16,20)
• InChIKey: YMDHXULHNZAPJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.447854
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43602693
• LogD (pH = 7.4): 0.4360544
• Log P: 0.4360551
• 摩尔折射率: 103.0703 cm^3
• 极化性: 35.98962 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.08
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3