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

• ChemBase编号: 793997
• 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)c2sc(cc2)C)CCC1)C
• Canonical SMILES: Cc1ccc(s1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O3S2/c1-11-4-5-14(23-11)15(20)16-9-12-8-13-10-18(24(2,21)22)6-3-7-19(13)17-12/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,16,20)
• InChIKey: HKGUEBVWTVSVCH-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)-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methylthiophene-2-carboxamide
• 别名: 5-methyl-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: 14.376497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31184712
• LogD (pH = 7.4): 0.31187487
• Log P: 0.31187525
• 摩尔折射率: 104.1619 cm^3
• 极化性: 35.73749 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: 0.78
• LOG S: -2.55
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3