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

• ChemBase编号: 465784
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(CO)CO)CCC1)C
• Canonical SMILES: OCC(N1CCCC(C1)c1nnc(n1C)Cn1ccnc1C)CO
• InChI: InChI=1S/C16H26N6O2/c1-12-17-5-7-21(12)9-15-18-19-16(20(15)2)13-4-3-6-22(8-13)14(10-23)11-24/h5,7,13-14,23-24H,3-4,6,8-11H2,1-2H3
• InChIKey: UMPFUNMROPQIHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.738353
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.0238266
• LogD (pH = 7.4): -2.4684508
• Log P: -1.4109284
• 摩尔折射率: 92.6253 cm^3
• 极化性: 34.69081 Å^3
• 极化表面积: 92.23 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: 2
• Log P: -0.02
• LOG S: -1.92
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 6