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

• ChemBase编号: 772891
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: n1(c(nnc1C1CCN(C(CO)CO)CC1)Cn1cncc1)CC
• Canonical SMILES: OCC(N1CCC(CC1)c1nnc(n1CC)Cn1cncc1)CO
• InChI: InChI=1S/C16H26N6O2/c1-2-22-15(9-20-8-5-17-12-20)18-19-16(22)13-3-6-21(7-4-13)14(10-23)11-24/h5,8,12-14,23-24H,2-4,6-7,9-11H2,1H3
• InChIKey: YIRJZMDLMKZLMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -0.96
• 极化表面积: 92.23 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.738379
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.5087185
• LogD (pH = 7.4): -2.270976
• Log P: -1.3330927
• 摩尔折射率: 93.0872 cm^3
• 极化性: 34.765873 Å^3
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 7