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

• ChemBase编号: 794327
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(n(c(nn1)C1CCN(CCC(=O)O)CC1)C)Cn1nccc1
• Canonical SMILES: OC(=O)CCN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C15H22N6O2/c1-19-13(11-21-7-2-6-16-21)17-18-15(19)12-3-8-20(9-4-12)10-5-14(22)23/h2,6-7,12H,3-5,8-11H2,1H3,(H,22,23)
• InChIKey: MTHQYPWUSCBULJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.264375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.063905
• LogD (pH = 7.4): -3.0704198
• Log P: -3.0626237
• 摩尔折射率: 97.9197 cm^3
• 极化性: 32.21169 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: 0.13
• LOG S: -5.01
• 极化表面积: 89.07 Å^2
• 可自由旋转的化学键: 6