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

• ChemBase编号: 439903
• 分子式: C17H26N6O2
• 平均质量: 346.42734
• 单一同位素质量: 346.2117241
• SMILES: n1(c(nnc1C1CCN(CCC(=O)O)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCC(=O)O)Cn1ccnc1C
• InChI: InChI=1S/C17H26N6O2/c1-3-23-15(12-22-11-7-18-13(22)2)19-20-17(23)14-4-8-21(9-5-14)10-6-16(24)25/h7,11,14H,3-6,8-10,12H2,1-2H3,(H,24,25)
• InChIKey: HHELSHUFIUUKFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2762516
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8773785
• LogD (pH = 7.4): -2.9671915
• Log P: -2.8354263
• 摩尔折射率: 96.0571 cm^3
• 极化性: 35.80686 Å^3
• 极化表面积: 89.07 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: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -4.11
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 7