N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 377552
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CSC
• Canonical SMILES: CSCC(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C18H23N3OS/c1-12-7-8-14(9-13(12)2)21-17-6-4-5-16(15(17)10-19-21)20-18(22)11-23-3/h7-10,16H,4-6,11H2,1-3H3,(H,20,22)
• InChIKey: MFZXHFVOLBZWNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.258075
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3969026
• LogD (pH = 7.4): 3.3969822
• Log P: 3.3969834
• 摩尔折射率: 97.1128 cm^3
• 极化性: 37.285603 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: 3.29
• LOG S: -5.55
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3