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

• ChemBase编号: 395150
• 分子式: C23H25N3OS
• 平均质量: 391.5291
• 单一同位素质量: 391.17183344
• SMILES: n1(c2c(cn1)C(NC(=O)c1c(SC)cccc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: CSc1ccccc1C(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C23H25N3OS/c1-15-11-16(2)13-17(12-15)26-21-9-6-8-20(19(21)14-24-26)25-23(27)18-7-4-5-10-22(18)28-3/h4-5,7,10-14,20H,6,8-9H2,1-3H3,(H,25,27)
• InChIKey: ULXHFUFHVKXIRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.435389
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2657194
• LogD (pH = 7.4): 5.265799
• Log P: 5.2658005
• 摩尔折射率: 118.062 cm^3
• 极化性: 44.82001 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.55
• LOG S: -7.3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3