2-{3-cyclopropyl-5-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 762333
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(nc(nc1CCc1c(OC)cccc1)C1CC1)c1ncccc1
• Canonical SMILES: COc1ccccc1CCc1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C19H20N4O/c1-24-16-7-3-2-6-14(16)11-12-18-21-19(15-9-10-15)22-23(18)17-8-4-5-13-20-17/h2-8,13,15H,9-12H2,1H3
• InChIKey: LGRWVNZLLIVNCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 2-{3-cyclopropyl-5-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{3-cyclopropyl-5-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1826406
• LogD (pH = 7.4): 4.182811
• Log P: 4.1828127
• 摩尔折射率: 94.0008 cm^3
• 极化性: 35.310043 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: 3.15
• LOG S: -4.23
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6