2-(4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)acetamide

• ChemBase编号: 477439
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: n1(c(nnc1C1CCN(CC(=O)N)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1Cn1ccnc1C)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C16H25N7O/c1-3-23-15(11-22-9-6-18-12(22)2)19-20-16(23)13-4-7-21(8-5-13)10-14(17)24/h6,9,13H,3-5,7-8,10-11H2,1-2H3,(H2,17,24)
• InChIKey: MWYAHQFDWNMXDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.610159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7004316
• LogD (pH = 7.4): -1.5769135
• Log P: -1.2185502
• 摩尔折射率: 93.1799 cm^3
• 极化性: 34.64875 Å^3
• 极化表面积: 94.86 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: 5
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.29
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 6