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

• ChemBase编号: 627871
• 分子式: C20H24N6OS
• 平均质量: 396.50916
• 单一同位素质量: 396.17323042
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC(=O)CSc1n(cnn1)C
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(c(c1)C)C)CSc1nncn1C
• InChI: InChI=1S/C20H24N6OS/c1-13-7-8-15(9-14(13)2)26-18-6-4-5-17(16(18)10-22-26)23-19(27)11-28-20-24-21-12-25(20)3/h7-10,12,17H,4-6,11H2,1-3H3,(H,23,27)
• InChIKey: AERZTMHEYOHEOL-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-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.822903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6036663
• LogD (pH = 7.4): 2.6038685
• Log P: 2.603871
• 摩尔折射率: 114.579 cm^3
• 极化性: 42.7423 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -6.39
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5