3-(diphenylmethyl)-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonamide

• ChemBase编号: 367055
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2CC1)C(c1ccccc1)c1ccccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C21H24N4O2S/c1-24(2)28(26,27)25-14-13-19-18(15-25)21(23-22-19)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20H,13-15H2,1-2H3,(H,22,23)
• InChIKey: ADEVWHGADDMIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-N,N-dimethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonamide
• IUPAC传统名: 3-(diphenylmethyl)-N,N-dimethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-sulfonamide
• 别名: 3-(diphenylmethyl)-N,N-dimethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 14.045656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3056135
• LogD (pH = 7.4): 2.3057442
• Log P: 2.3057458
• 摩尔折射率: 112.0088 cm^3
• 极化性: 43.385975 Å^3
• 极化表面积: 69.3 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -5.73
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3