N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(methylsulfanyl)propanamide

• ChemBase编号: 357502
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: n1(c2c(C(NC(=O)CCSC)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: CSCCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C20H27N3OS/c1-14-7-5-6-8-17(14)23-18-12-20(2,3)11-16(15(18)13-21-23)22-19(24)9-10-25-4/h5-8,13,16H,9-12H2,1-4H3,(H,22,24)
• InChIKey: FSLPBTYBLJFOEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(methylsulfanyl)propanamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 15.609228
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9151213
• LogD (pH = 7.4): 3.915196
• Log P: 3.915197
• 摩尔折射率: 105.6963 cm^3
• 极化性: 41.050922 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.09
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4