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

• ChemBase编号: 636510
• 分子式: C22H24N4OS
• 平均质量: 392.51716
• 单一同位素质量: 392.16708241
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CSc1ncccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)CSc1ccccn1
• InChI: InChI=1S/C22H24N4OS/c1-15-9-10-17(12-16(15)2)26-20-7-5-6-19(18(20)13-24-26)25-21(27)14-28-22-8-3-4-11-23-22/h3-4,8-13,19H,5-7,14H2,1-2H3,(H,25,27)
• InChIKey: ISTSRLGNYXMRPM-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-(pyridin-2-ylsulfanyl)acetamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(pyridin-2-ylsulfanyl)acetamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(2-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.884698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.148723
• LogD (pH = 7.4): 4.1516147
• Log P: 4.151652
• 摩尔折射率: 115.1946 cm^3
• 极化性: 44.141056 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -6.74
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5