5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 428041
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: N1(C(=O)c2cnc(n3cnnc3)cc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C19H19N5O2/c1-2-14-5-3-4-6-17(14)26-16-10-23(11-16)19(25)15-7-8-18(20-9-15)24-12-21-22-13-24/h3-9,12-13,16H,2,10-11H2,1H3
• InChIKey: WCKSJMBWKMEBLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9406098
• LogD (pH = 7.4): 1.9410129
• Log P: 1.941018
• 摩尔折射率: 109.1466 cm^3
• 极化性: 36.48859 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5