3-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea

• ChemBase编号: 319356
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1ccc(cc1)OCCc1ncccc1)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Nc1ccc(cc1)OCCc1ccccn1)C
• InChI: InChI=1S/C20H24N6O2/c1-3-26-19(22-14-23-26)15(2)24-20(27)25-17-7-9-18(10-8-17)28-13-11-16-6-4-5-12-21-16/h4-10,12,14-15H,3,11,13H2,1-2H3,(H2,24,25,27)
• InChIKey: ZVXJUKRWJYOKEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• IUPAC传统名: 3-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-1-{4-[2-(pyridin-2-yl)ethoxy]phenyl}urea
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-N'-[4-(2-pyridin-2-ylethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.123374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0452569
• LogD (pH = 7.4): 2.2302427
• Log P: 2.233253
• 摩尔折射率: 118.8501 cm^3
• 极化性: 40.29384 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -1.81
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 8