N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 473717
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CSC)(C)C
• Canonical SMILES: CSCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)OC
• InChI: InChI=1S/C19H25N3O2S/c1-19(2)9-16(21-18(23)12-25-4)15-11-20-22(17(15)10-19)13-5-7-14(24-3)8-6-13/h5-8,11,16H,9-10,12H2,1-4H3,(H,21,23)
• InChIKey: WOGQBZJNQRQSNV-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]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.7994597
• LogD (pH = 7.4): 2.7995343
• Log P: 2.7995355
• 摩尔折射率: 102.5173 cm^3
• 极化性: 39.951923 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.862335
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 3.62
• LOG S: -5.17
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1