1-methyl-3-phenyl-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-pyrazole

• ChemBase编号: 334687
• 分子式: C16H13N5
• 平均质量: 275.30792
• 单一同位素质量: 275.11709544
• SMILES: c1(c2n3c(nn2)cccc3)c(nn(c1)C)c1ccccc1
• Canonical SMILES: Cn1nc(c(c1)c1nnc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C16H13N5/c1-20-11-13(15(19-20)12-7-3-2-4-8-12)16-18-17-14-9-5-6-10-21(14)16/h2-11H,1H3
• InChIKey: HDMSHMYHFRIAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-phenyl-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1H-pyrazole
• IUPAC传统名: 1-methyl-3-phenyl-4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrazole
• 别名: 3-(1-methyl-3-phenyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2846923
• LogD (pH = 7.4): 2.2848024
• Log P: 2.2848039
• 摩尔折射率: 104.9218 cm^3
• 极化性: 32.247513 Å^3
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -4.61
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 2