2-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol

• ChemBase编号: 346102
• 分子式: C15H25N7O2
• 平均质量: 335.4047
• 单一同位素质量: 335.20697308
• SMILES: c1(n(c(nn1)C1CCN(C(CO)CO)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1Cn1ncnc1)C1CCN(CC1)C(CO)CO
• InChI: InChI=1S/C15H25N7O2/c1-2-22-14(7-21-11-16-10-17-21)18-19-15(22)12-3-5-20(6-4-12)13(8-23)9-24/h10-13,23-24H,2-9H2,1H3
• InChIKey: NHNFMJGLAIRIIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol
• IUPAC传统名: 2-{4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol
• 别名: 2-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.7383795
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.3424463
• LogD (pH = 7.4): -2.567789
• Log P: -1.6969583
• 摩尔折射率: 103.3132 cm^3
• 极化性: 33.912174 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.27
• LOG S: -1.72
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7