(5-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 699757
• 分子式: C14H23N7O
• 平均质量: 305.37872
• 单一同位素质量: 305.19640839
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2ncnn2CC)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1ncnn1CC
• InChI: InChI=1S/C14H23N7O/c1-3-21-12(15-10-16-21)8-20-6-4-5-11(7-20)14-18-17-13(9-22)19(14)2/h10-11,22H,3-9H2,1-2H3
• InChIKey: BZPWWXAJGQNTOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.828279
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.293255
• LogD (pH = 7.4): -1.0255102
• Log P: -0.9147972
• 摩尔折射率: 97.0473 cm^3
• 极化性: 31.417393 Å^3
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.5
• LOG S: -1.3
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 5