N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]methanesulfonamide

• ChemBase编号: 445141
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NS(=O)(=O)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NS(=O)(=O)C
• InChI: InChI=1S/C17H23N3O3S/c1-17(2)9-15(19-24(4,21)22)14-11-18-20(16(14)10-17)12-5-7-13(23-3)8-6-12/h5-8,11,15,19H,9-10H2,1-4H3
• InChIKey: PXNORICITUNZIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]methanesulfonamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]methanesulfonamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.201978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6809171
• LogD (pH = 7.4): 1.6803923
• Log P: 1.6809996
• 摩尔折射率: 93.6381 cm^3
• 极化性: 37.313488 Å^3
• 极化表面积: 73.22 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: 2.69
• LOG S: -4.04
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 3