4-[1-(1-methylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]pyridine

• ChemBase编号: 333975
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: n1(c(nc(n1)Cc1sccc1)c1ccncc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1ccncc1)Cc1cccs1
• InChI: InChI=1S/C18H21N5S/c1-22-10-6-15(7-11-22)23-18(14-4-8-19-9-5-14)20-17(21-23)13-16-3-2-12-24-16/h2-5,8-9,12,15H,6-7,10-11,13H2,1H3
• InChIKey: INLQDCGTSURXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-methylpiperidin-4-yl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]pyridine
• IUPAC传统名: 4-[2-(1-methylpiperidin-4-yl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
• 别名: 4-[1-(1-methylpiperidin-4-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4843024
• LogD (pH = 7.4): 1.2034893
• Log P: 2.7541096
• 摩尔折射率: 118.7675 cm^3
• 极化性: 37.39544 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.9
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4