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

• ChemBase编号: 860813
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(ncnn1C)c1nc(N2CCC(C(c3sccc3)O)CC2)ncc1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)c1nccc(n1)c1ncnn1C
• InChI: InChI=1S/C17H20N6OS/c1-22-16(19-11-20-22)13-4-7-18-17(21-13)23-8-5-12(6-9-23)15(24)14-3-2-10-25-14/h2-4,7,10-12,15,24H,5-6,8-9H2,1H3
• InChIKey: QXZKNRUKDFDFJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.816727
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4639037
• LogD (pH = 7.4): 2.464303
• Log P: 2.4643083
• 摩尔折射率: 119.619 cm^3
• 极化性: 36.85467 Å^3
• 极化表面积: 79.96 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4