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

• ChemBase编号: 429584
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1(c(nnc1C1CCN(CC(=O)O)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C16H27N5O2/c1-2-21-14(11-19-7-3-4-8-19)17-18-16(21)13-5-9-20(10-6-13)12-15(22)23/h13H,2-12H2,1H3,(H,22,23)
• InChIKey: KRMYTCCEMKNWPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}acetic acid
• IUPAC传统名: {4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}acetic acid
• 别名: {4-[4-ethyl-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: 0.71016973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.344658
• LogD (pH = 7.4): -2.9239266
• Log P: -2.81458
• 摩尔折射率: 90.5366 cm^3
• 极化性: 34.01581 Å^3
• 极化表面积: 74.49 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: 1.09
• LOG S: -4.54
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6