3-methyl-4-[3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 825146
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: n1(nc(nc1CC1=CCNCC1)c1ccccc1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1CC1=CCNCC1)c1ccccc1
• InChI: InChI=1S/C20H21N5/c1-15-14-22-12-9-18(15)25-19(13-16-7-10-21-11-8-16)23-20(24-25)17-5-3-2-4-6-17/h2-7,9,12,14,21H,8,10-11,13H2,1H3
• InChIKey: QHWRQUHKNZAJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 3-methyl-4-[3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1,2,4-triazol-1-yl]pyridine
• 别名: 3-methyl-4-[3-phenyl-5-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1863921
• LogD (pH = 7.4): 0.2547594
• Log P: 3.1361105
• 摩尔折射率: 112.0326 cm^3
• 极化性: 39.32091 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 3.96
• LOG S: -3.99
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4