N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)cyclopropanesulfonamide

• ChemBase编号: 656145
• 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)c2ccccc2)CC(C1)(C)C)C1CC1
• Canonical SMILES: CC1(C)CC(NS(=O)(=O)C2CC2)c2c(C1)n(nc2)c1ccccc1
• InChI: InChI=1S/C18H23N3O2S/c1-18(2)10-16(20-24(22,23)14-8-9-14)15-12-19-21(17(15)11-18)13-6-4-3-5-7-13/h3-7,12,14,16,20H,8-11H2,1-2H3
• InChIKey: FIMUGKHKNKBYDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.288136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6085327
• LogD (pH = 7.4): 2.6081154
• Log P: 2.608614
• 摩尔折射率: 94.6337 cm^3
• 极化性: 37.745426 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: 3.14
• LOG S: -4.4
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3