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

• ChemBase编号: 730708
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: S(=O)(=O)(c1sc(cc1)C)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C15H20N4O3S2/c1-11-4-5-15(23-11)24(21,22)16-9-13-8-14-10-18(12(2)20)6-3-7-19(14)17-13/h4-5,8,16H,3,6-7,9-10H2,1-2H3
• InChIKey: RDKQMKCHYPZLFY-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)-5-methylthiophene-2-sulfonamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-methylthiophene-2-sulfonamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5-methylthiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.066151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60565156
• LogD (pH = 7.4): 0.597582
• Log P: 0.60578346
• 摩尔折射率: 103.0162 cm^3
• 极化性: 35.920673 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: 0.24
• LOG S: -3.4
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3