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

• ChemBase编号: 578265
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2n(nc(n2)CC(=O)N)Cc2cc(ccc2)C)nn(c2c1CCCC2)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1nn(c2c1CCCC2)C)Cc1cccc(c1)C
• InChI: InChI=1S/C20H24N6O/c1-13-6-5-7-14(10-13)12-26-20(22-18(23-26)11-17(21)27)19-15-8-3-4-9-16(15)25(2)24-19/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H2,21,27)
• InChIKey: VFUWRPIMWDMIEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[5-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)-1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(3-methylbenzyl)-5-(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.849722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3318648
• LogD (pH = 7.4): 3.331878
• Log P: 3.3318782
• 摩尔折射率: 137.7267 cm^3
• 极化性: 39.59548 Å^3
• 极化表面积: 91.62 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: 2.19
• LOG S: -3.73
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 5