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

• ChemBase编号: 830978
• 分子式: C21H26N6O2S
• 平均质量: 426.53514
• 单一同位素质量: 426.1837951
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC(=O)CSc1n(cnn1)C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)CSc1nncn1C
• InChI: InChI=1S/C21H26N6O2S/c1-21(2)9-17(24-19(28)12-30-20-25-22-13-26(20)3)16-11-23-27(18(16)10-21)14-5-7-15(29-4)8-6-14/h5-8,11,13,17H,9-10,12H2,1-4H3,(H,24,28)
• InChIKey: WDSQEYBXBZMICN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-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-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[1-(4-methoxyphenyl)-6,6-dimethyl-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: 13.526799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0062234
• LogD (pH = 7.4): 2.0064206
• Log P: 2.0064232
• 摩尔折射率: 119.9835 cm^3
• 极化性: 45.420277 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.12
• LOG S: -6.0
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5