2-(2-methoxyphenyl)-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidine

• ChemBase编号: 757905
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c1(nnn(c1)Cc1cn(nc1)C)c1cnc(c2c(OC)cccc2)nc1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)c1nnn(c1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H17N7O/c1-24-10-13(7-21-24)11-25-12-16(22-23-25)14-8-19-18(20-9-14)15-5-3-4-6-17(15)26-2/h3-10,12H,11H2,1-2H3
• InChIKey: KVRZIVBHMNZWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidine
• IUPAC传统名: 2-(2-methoxyphenyl)-5-{1-[(1-methylpyrazol-4-yl)methyl]-1,2,3-triazol-4-yl}pyrimidine
• 别名: 2-(2-methoxyphenyl)-5-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-1,2,3-triazol-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1538982
• LogD (pH = 7.4): 2.1539803
• Log P: 2.1539812
• 摩尔折射率: 130.1372 cm^3
• 极化性: 38.15308 Å^3
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.52
• 极化表面积: 83.54 Å^2
• 可自由旋转的化学键: 5