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

• ChemBase编号: 677884
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(n(nc1C1CC1)c1cc(c(cc1)C)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)c1nc(nn1c1ccc(c(c1)C)C)C1CC1
• InChI: InChI=1S/C20H27N5O/c1-13-3-6-17(11-14(13)2)25-20(22-19(23-25)15-4-5-15)16-7-9-24(10-8-16)12-18(21)26/h3,6,11,15-16H,4-5,7-10,12H2,1-2H3,(H2,21,26)
• InChIKey: PJRJGTGJQINVFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.53884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4227884
• LogD (pH = 7.4): 2.7755244
• Log P: 2.9159982
• 摩尔折射率: 103.7736 cm^3
• 极化性: 39.581635 Å^3
• 极化表面积: 77.04 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: 2.66
• LOG S: -4.05
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 5