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

• ChemBase编号: 706562
• 分子式: C16H13N7
• 平均质量: 303.32132
• 单一同位素质量: 303.12324345
• SMILES: c1(n(nc(n1)c1ccccc1)c1c(cncc1)C)c1ncn[nH]1
• Canonical SMILES: Cc1cnccc1n1nc(nc1c1[nH]ncn1)c1ccccc1
• InChI: InChI=1S/C16H13N7/c1-11-9-17-8-7-13(11)23-16(15-18-10-19-21-15)20-14(22-23)12-5-3-2-4-6-12/h2-10H,1H3,(H,18,19,21)
• InChIKey: PDCGABZIQWTAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[3-phenyl-5-(1H-1,2,4-triazol-5-yl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 3-methyl-4-[3-phenyl-5-(2H-1,2,4-triazol-3-yl)-1,2,4-triazol-1-yl]pyridine
• 别名: 2-(3-methylpyridin-4-yl)-5-phenyl-2H,2'H-3,3'-bi-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 6.825591
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9727758
• LogD (pH = 7.4): 2.040581
• Log P: 2.0723221
• 摩尔折射率: 119.8177 cm^3
• 极化性: 33.194817 Å^3
• 极化表面积: 85.17 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: 2.86
• LOG S: -3.86
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3