3-methyl-4-(3-phenyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1H-1,2,4-triazol-1-yl)pyridine

• ChemBase编号: 494107
• 分子式: C20H16N8
• 平均质量: 368.39464
• 单一同位素质量: 368.14979255
• SMILES: n1(nc(nc1Cc1cn2c(ncn2)nc1)c1ccccc1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1Cc1cnc2n(c1)ncn2)c1ccccc1
• InChI: InChI=1S/C20H16N8/c1-14-10-21-8-7-17(14)28-18(25-19(26-28)16-5-3-2-4-6-16)9-15-11-22-20-23-13-24-27(20)12-15/h2-8,10-13H,9H2,1H3
• InChIKey: VRXDYYTWVUDSLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(3-phenyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC传统名: 3-methyl-4-(3-phenyl-5-{[1,2,4]triazolo[1,5-a]pyrimidin-6-ylmethyl}-1,2,4-triazol-1-yl)pyridine
• 别名: 6-{[1-(3-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2992525
• LogD (pH = 7.4): 2.829681
• Log P: 3.2938159
• 摩尔折射率: 128.5987 cm^3
• 极化性: 40.20263 Å^3
• 极化表面积: 86.68 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: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.02
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 4