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

• ChemBase编号: 579715
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1(c(nnc1C1CCN(CC(=O)O)CC1)CN1CCCC1)C
• Canonical SMILES: OC(=O)CN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C15H25N5O2/c1-18-13(10-19-6-2-3-7-19)16-17-15(18)12-4-8-20(9-5-12)11-14(21)22/h12H,2-11H2,1H3,(H,21,22)
• InChIKey: XLGXNLAKRCIZJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.7750457
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.684582
• LogD (pH = 7.4): -3.2749465
• Log P: -3.169344
• 摩尔折射率: 85.788 cm^3
• 极化性: 32.181286 Å^3
• 极化表面积: 74.49 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: 0.56
• LOG S: -3.99
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5