2-hydroxy-1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 767852
• 分子式: C13H19N7O2
• 平均质量: 305.33566
• 单一同位素质量: 305.16002288
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CO)CC1)C)Cn1ncnc1
• Canonical SMILES: OCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1ncnc1
• InChI: InChI=1S/C13H19N7O2/c1-18-11(6-20-9-14-8-15-20)16-17-13(18)10-2-4-19(5-3-10)12(22)7-21/h8-10,21H,2-7H2,1H3
• InChIKey: SOULDFWLUVLEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-hydroxy-1-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.632835
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3240569
• LogD (pH = 7.4): -2.323688
• Log P: -2.323683
• 摩尔折射率: 92.2832 cm^3
• 极化性: 29.423649 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -2.09
• LOG S: -0.95
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4