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

• ChemBase编号: 483058
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2cc(c(cc2)C)C)CCC1)C1CC1
• Canonical SMILES: Cc1ccc(cc1C)n1ncc2c1CCCC2NS(=O)(=O)C1CC1
• InChI: InChI=1S/C18H23N3O2S/c1-12-6-7-14(10-13(12)2)21-18-5-3-4-17(16(18)11-19-21)20-24(22,23)15-8-9-15/h6-7,10-11,15,17,20H,3-5,8-9H2,1-2H3
• InChIKey: YPAJJBOIBAAZLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.472161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0483067
• LogD (pH = 7.4): 3.0480638
• Log P: 3.0483904
• 摩尔折射率: 95.6924 cm^3
• 极化性: 37.58959 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