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

• ChemBase编号: 533304
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1(c2ncc(cc2C)c2cc(OC(C)C)ccc2)cnnc1
• Canonical SMILES: CC(Oc1cccc(c1)c1cnc(c(c1)C)n1cnnc1)C
• InChI: InChI=1S/C17H18N4O/c1-12(2)22-16-6-4-5-14(8-16)15-7-13(3)17(18-9-15)21-10-19-20-11-21/h4-12H,1-3H3
• InChIKey: QUMSSGAXRUXWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[3-(propan-2-yloxy)phenyl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-(3-isopropoxyphenyl)-3-methyl-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-(3-isopropoxyphenyl)-3-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9182882
• LogD (pH = 7.4): 2.9289644
• Log P: 2.9291022
• 摩尔折射率: 98.1872 cm^3
• 极化性: 33.890797 Å^3
• 极化表面积: 52.83 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: 0
• Log P: 2.9
• LOG S: -3.82
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4