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

• ChemBase编号: 447519
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n1(c(nnc1C1CCN(CC(=O)N)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C15H23N7O/c1-11-17-5-8-22(11)10-14-18-19-15(20(14)2)12-3-6-21(7-4-12)9-13(16)23/h5,8,12H,3-4,6-7,9-10H2,1-2H3,(H2,16,23)
• InChIKey: GYEKORDYSKJFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-methyl-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-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)acetamide
• 别名: 2-(4-{4-methyl-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: 15.724656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.059135
• LogD (pH = 7.4): -1.9342488
• Log P: -1.5753582
• 摩尔折射率: 88.4313 cm^3
• 极化性: 32.814827 Å^3
• 极化表面积: 94.86 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: 5
• 质子供体: 1
• Log P: -1.28
• LOG S: -1.73
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5