2-(4-{4-ethyl-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: 642568
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1(c(nnc1C1CCN(C(CO)CO)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1Cn1ccnc1C)C1CCN(CC1)C(CO)CO
• InChI: InChI=1S/C17H28N6O2/c1-3-23-16(10-22-9-6-18-13(22)2)19-20-17(23)14-4-7-21(8-5-14)15(11-24)12-25/h6,9,14-15,24-25H,3-5,7-8,10-12H2,1-2H3
• InChIKey: IZMYPAIUBVFPFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-ethyl-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-(4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)propane-1,3-diol
• 别名: 2-(4-{4-ethyl-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: 14.738379
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.866821
• LogD (pH = 7.4): -2.309731
• Log P: -1.2100279
• 摩尔折射率: 97.5279 cm^3
• 极化性: 36.52477 Å^3
• 极化表面积: 92.23 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: 6
• 质子供体: 2
• Log P: 0.47
• LOG S: -1.13
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 7