2-{4-[1-(2-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide

• ChemBase编号: 826407
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1(c(nc(n1)CC(C)C)C1CCN(CC(=O)N)CC1)c1c(C)cccc1
• Canonical SMILES: CC(Cc1nn(c(n1)C1CCN(CC1)CC(=O)N)c1ccccc1C)C
• InChI: InChI=1S/C20H29N5O/c1-14(2)12-19-22-20(16-8-10-24(11-9-16)13-18(21)26)25(23-19)17-7-5-4-6-15(17)3/h4-7,14,16H,8-13H2,1-3H3,(H2,21,26)
• InChIKey: YNGNTOSJMUFMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(2-methylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[2-(2-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]piperidin-1-yl}acetamide
• 别名: 2-{4-[3-isobutyl-1-(2-methylphenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.520764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5829059
• LogD (pH = 7.4): 2.9370816
• Log P: 3.078134
• 摩尔折射率: 105.1097 cm^3
• 极化性: 40.392075 Å^3
• 极化表面积: 77.04 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: 1
• Log P: 3.23
• LOG S: -4.55
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6