1-(2,3-dimethylphenyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 424733
• 分子式: C23H27N3S
• 平均质量: 377.54558
• 单一同位素质量: 377.19256888
• SMILES: n1(c2c(cn1)C(NCc1cc(SC)ccc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: CSc1cccc(c1)CNC1CCCc2c1cnn2c1cccc(c1C)C
• InChI: InChI=1S/C23H27N3S/c1-16-7-4-11-22(17(16)2)26-23-12-6-10-21(20(23)15-25-26)24-14-18-8-5-9-19(13-18)27-3/h4-5,7-9,11,13,15,21,24H,6,10,12,14H2,1-3H3
• InChIKey: AADDJWQPMVTQBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-[3-(methylthio)benzyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8571086
• LogD (pH = 7.4): 4.4807277
• Log P: 5.7498326
• 摩尔折射率: 117.3349 cm^3
• 极化性: 45.4055 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.97
• LOG S: -5.97
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4