N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropanesulfonamide

• ChemBase编号: 581728
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: n1(c2c(cn1)C(NS(=O)(=O)C1CC1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1C)n1ncc2c1CCCC2NS(=O)(=O)C1CC1
• InChI: InChI=1S/C18H23N3O2S/c1-12-5-3-7-17(13(12)2)21-18-8-4-6-16(15(18)11-19-21)20-24(22,23)14-9-10-14/h3,5,7,11,14,16,20H,4,6,8-10H2,1-2H3
• InChIKey: PVNLWKLUDCDBMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropanesulfonamide
• IUPAC传统名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]cyclopropanesulfonamide
• 别名: N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.471951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0483072
• LogD (pH = 7.4): 3.0480635
• Log P: 3.0483904
• 摩尔折射率: 95.6924 cm^3
• 极化性: 37.590908 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.31
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3