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

• ChemBase编号: 719754
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(ncnn1CCC)C(NC(=O)Nc1ccc(CCc2ncccc2)cc1)C
• Canonical SMILES: CCCn1ncnc1C(NC(=O)Nc1ccc(cc1)CCc1ccccn1)C
• InChI: InChI=1S/C21H26N6O/c1-3-14-27-20(23-15-24-27)16(2)25-21(28)26-19-11-8-17(9-12-19)7-10-18-6-4-5-13-22-18/h4-6,8-9,11-13,15-16H,3,7,10,14H2,1-2H3,(H2,25,26,28)
• InChIKey: NIAFXBYIGMCCHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.816379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.953196
• LogD (pH = 7.4): 3.2743967
• Log P: 3.2807674
• 摩尔折射率: 122.0355 cm^3
• 极化性: 41.37063 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.07
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8