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

• ChemBase编号: 387210
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: S(=O)(=O)(N1Cc2c(n[nH]c2CC1)c1c2c(ccc1)cccc2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C18H20N4O2S/c1-21(2)25(23,24)22-11-10-17-16(12-22)18(20-19-17)15-9-5-7-13-6-3-4-8-14(13)15/h3-9H,10-12H2,1-2H3,(H,19,20)
• InChIKey: WRNMMMAKNBYKBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.975619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6857252
• LogD (pH = 7.4): 1.685797
• Log P: 1.685798
• 摩尔折射率: 99.2403 cm^3
• 极化性: 40.92115 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 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: -4.92
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1