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

• ChemBase编号: 644886
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1(c(nnc1C1CCN(C(=O)CCC(=O)N)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: NC(=O)CCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C17H25N7O2/c1-12-19-7-10-24(12)11-15-20-21-17(22(15)2)13-5-8-23(9-6-13)16(26)4-3-14(18)25/h7,10,13H,3-6,8-9,11H2,1-2H3,(H2,18,25)
• InChIKey: YDJCEDZNWJBFOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 111.93 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: -1.71
• LOG S: -1.67

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.982729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.006678
• LogD (pH = 7.4): -2.2238874
• Log P: -2.0015845
• 摩尔折射率: 97.5112 cm^3
• 极化性: 36.29361 Å^3
• 极化表面积: 111.93 Å^2