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

• ChemBase编号: 657513
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: S(=O)(=O)(c1scc(c1)C)NCc1nn2c(c1)CN(C(=O)C)CCC2
• Canonical SMILES: Cc1csc(c1)S(=O)(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C15H20N4O3S2/c1-11-6-15(23-10-11)24(21,22)16-8-13-7-14-9-18(12(2)20)4-3-5-19(14)17-13/h6-7,10,16H,3-5,8-9H2,1-2H3
• InChIKey: IMCUNQATEIUZKJ-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)-4-methylthiophene-2-sulfonamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylthiophene-2-sulfonamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylthiophene-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.800529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47312406
• LogD (pH = 7.4): 0.4583745
• Log P: 0.47334406
• 摩尔折射率: 103.0011 cm^3
• 极化性: 35.917217 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