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

• ChemBase编号: 489634
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(CC(=O)O)CCC1)C
• Canonical SMILES: OC(=O)CN1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C14H20N6O2/c1-18-12(8-20-6-4-15-10-20)16-17-14(18)11-3-2-5-19(7-11)9-13(21)22/h4,6,10-11H,2-3,5,7-9H2,1H3,(H,21,22)
• InChIKey: REVROGVBQJEZRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0018474
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.981735
• LogD (pH = 7.4): -3.480963
• Log P: -3.4429185
• 摩尔折射率: 82.0144 cm^3
• 极化性: 30.387508 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: -0.19
• LOG S: -4.64
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 5