4-[3-cyclopropyl-5-(2-phenoxyethyl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase编号: 686277
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(nc(nc1CCOc1ccccc1)C1CC1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1CCOc1ccccc1)C1CC1
• InChI: InChI=1S/C19H20N4O/c1-14-13-20-11-9-17(14)23-18(21-19(22-23)15-7-8-15)10-12-24-16-5-3-2-4-6-16/h2-6,9,11,13,15H,7-8,10,12H2,1H3
• InChIKey: ULRANOUZDBAMSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-cyclopropyl-5-(2-phenoxyethyl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine
• IUPAC传统名: 4-[3-cyclopropyl-5-(2-phenoxyethyl)-1,2,4-triazol-1-yl]-3-methylpyridine
• 别名: 4-[3-cyclopropyl-5-(2-phenoxyethyl)-1H-1,2,4-triazol-1-yl]-3-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7095196
• LogD (pH = 7.4): 3.230915
• Log P: 3.704892
• 摩尔折射率: 93.6039 cm^3
• 极化性: 35.981163 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.36
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6