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

• ChemBase编号: 469060
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(CC(=O)O)CCC1)C
• Canonical SMILES: OC(=O)CN1CCCC(C1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C15H22N6O2/c1-11-16-5-7-21(11)9-13-17-18-15(19(13)2)12-4-3-6-20(8-12)10-14(22)23/h5,7,12H,3-4,6,8-10H2,1-2H3,(H,22,23)
• InChIKey: CYDNVAZBYNBJCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0017359
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.3379655
• LogD (pH = 7.4): -3.5110373
• Log P: -3.3644166
• 摩尔折射率: 86.4551 cm^3
• 极化性: 32.143177 Å^3
• 极化表面积: 89.07 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: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -4.81
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5