4-[5-(1H-imidazol-4-ylmethyl)-3-phenyl-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase编号: 592539
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: n1(c(nc(n1)c1ccccc1)Cc1nc[nH]c1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1Cc1nc[nH]c1)c1ccccc1
• InChI: InChI=1S/C18H16N6/c1-13-10-19-8-7-16(13)24-17(9-15-11-20-12-21-15)22-18(23-24)14-5-3-2-4-6-14/h2-8,10-12H,9H2,1H3,(H,20,21)
• InChIKey: ZXDDBFXRZILSRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5833025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3310833
• LogD (pH = 7.4): 2.6571906
• Log P: 3.1615558
• 摩尔折射率: 103.6346 cm^3
• 极化性: 35.84538 Å^3
• 极化表面积: 72.28 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: 2.57
• LOG S: -3.7
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4