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

• ChemBase编号: 704011
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1(c2c(C(NC(=O)CSC)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: CSCC(=O)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C19H25N3OS/c1-13-7-5-6-8-16(13)22-17-10-19(2,3)9-15(14(17)11-20-22)21-18(23)12-24-4/h5-8,11,15H,9-10,12H2,1-4H3,(H,21,23)
• InChIKey: CSFMWGUKSHHXJD-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]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 14.260753
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4705527
• LogD (pH = 7.4): 3.470627
• Log P: 3.4706283
• 摩尔折射率: 101.0953 cm^3
• 极化性: 39.20948 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.62
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3