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

• ChemBase编号: 513579
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: n1(c(nnc1C1CCN(CCC(=O)O)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: OC(=O)CCN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C16H24N6O2/c1-12-17-6-10-22(12)11-14-18-19-16(20(14)2)13-3-7-21(8-4-13)9-5-15(23)24/h6,10,13H,3-5,7-9,11H2,1-2H3,(H,23,24)
• InChIKey: DMVDBNVAOJZPBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{4-methyl-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-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)propanoic acid
• 别名: 3-(4-{4-methyl-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: 3.2847638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.234379
• LogD (pH = 7.4): -3.3245707
• Log P: -3.192711
• 摩尔折射率: 91.3085 cm^3
• 极化性: 33.97456 Å^3
• 极化表面积: 89.07 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: 6
• 质子供体: 1
• Log P: -0.16
• LOG S: -4.87
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6