N-ethyl-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: 580787
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1(c(nnc1C1CCN(CC(=O)NCC)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCNC(=O)CN1CCC(CC1)c1nnc(n1CC)Cn1ccnc1C
• InChI: InChI=1S/C18H29N7O/c1-4-19-17(26)13-23-9-6-15(7-10-23)18-22-21-16(25(18)5-2)12-24-11-8-20-14(24)3/h8,11,15H,4-7,9-10,12-13H2,1-3H3,(H,19,26)
• InChIKey: RLGVZTYOSFCZNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-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: N-ethyl-2-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)acetamide
• 别名: N-ethyl-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: 15.20819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3456478
• LogD (pH = 7.4): -1.0729133
• Log P: -0.63806623
• 摩尔折射率: 102.8252 cm^3
• 极化性: 38.32016 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.23
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7