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

• ChemBase编号: 542411
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2nc(nn2CCc2ccccc2)CC(=O)N)c2c(n[nH]1)CCC(C2)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)c1nc(nn1CCc1ccccc1)CC(=O)N
• InChI: InChI=1S/C20H24N6O/c1-13-7-8-16-15(11-13)19(24-23-16)20-22-18(12-17(21)27)25-26(20)10-9-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H2,21,27)(H,23,24)
• InChIKey: VJPOFUXOFHWRFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.522875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0669947
• LogD (pH = 7.4): 3.0671902
• Log P: 3.067193
• 摩尔折射率: 126.5673 cm^3
• 极化性: 39.660507 Å^3
• 极化表面积: 102.48 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: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.24
• 极化表面积: 102.48 Å^2
• 可自由旋转的化学键: 6