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

• ChemBase编号: 774016
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: n1(c(nnc1CO)C1CCN(c2ncccn2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C13H18N6O/c1-18-11(9-20)16-17-12(18)10-3-7-19(8-4-10)13-14-5-2-6-15-13/h2,5-6,10,20H,3-4,7-9H2,1H3
• InChIKey: YLHLTXQCSPWUJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3225781
• LogD (pH = 7.4): -0.32012817
• Log P: -0.3200967
• 摩尔折射率: 77.5444 cm^3
• 极化性: 27.87144 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -1.92
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3