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

• ChemBase编号: 581249
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2ncc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(nc1)CN1CCCC(C1)c1nnc(n1C)CO
• InChI: InChI=1S/C17H25N5O/c1-3-13-6-7-15(18-9-13)11-22-8-4-5-14(10-22)17-20-19-16(12-23)21(17)2/h6-7,9,14,23H,3-5,8,10-12H2,1-2H3
• InChIKey: CATZAEBVIMQNLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8282795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3644042
• LogD (pH = 7.4): 0.31377563
• Log P: 0.73567754
• 摩尔折射率: 91.8573 cm^3
• 极化性: 34.550465 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: 0.41
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5