N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethylthiophene-3-sulfonamide

• ChemBase编号: 530112
• 分子式: C16H22N4O3S2
• 平均质量: 382.50088
• 单一同位素质量: 382.11333258
• SMILES: c1(S(=O)(=O)NCc2nn3c(c2)CN(C(=O)C)CCC3)c(sc(c1)C)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1cc(sc1C)C
• InChI: InChI=1S/C16H22N4O3S2/c1-11-7-16(12(2)24-11)25(22,23)17-9-14-8-15-10-19(13(3)21)5-4-6-20(15)18-14/h7-8,17H,4-6,9-10H2,1-3H3
• InChIKey: ABXNJMTZKQUTNR-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)-2,5-dimethylthiophene-3-sulfonamide
• IUPAC传统名: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethylthiophene-3-sulfonamide
• 别名: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2,5-dimethylthiophene-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.847274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0856036
• LogD (pH = 7.4): 1.0842769
• Log P: 1.0856483
• 摩尔折射率: 108.9126 cm^3
• 极化性: 37.664856 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: -2.65
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3