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

• ChemBase编号: 363235
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1(c(nnc1CO)CC1CCN(c2ncc(cn2)CCC)CC1)C
• Canonical SMILES: CCCc1cnc(nc1)N1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C17H26N6O/c1-3-4-14-10-18-17(19-11-14)23-7-5-13(6-8-23)9-15-20-21-16(12-24)22(15)2/h10-11,13,24H,3-9,12H2,1-2H3
• InChIKey: GWZIABAYEGRLIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2694571
• LogD (pH = 7.4): 1.2710431
• Log P: 1.2710636
• 摩尔折射率: 96.3627 cm^3
• 极化性: 35.134007 Å^3
• 极化表面积: 79.96 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.16
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6