1-(6-cyanopyridin-3-yl)-3-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 840737
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: c1(n(cnn1)CCC)C(NC(=O)Nc1cnc(C#N)cc1)C
• Canonical SMILES: CCCn1cnnc1C(NC(=O)Nc1ccc(nc1)C#N)C
• InChI: InChI=1S/C14H17N7O/c1-3-6-21-9-17-20-13(21)10(2)18-14(22)19-12-5-4-11(7-15)16-8-12/h4-5,8-10H,3,6H2,1-2H3,(H2,18,19,22)
• InChIKey: WQUBOHIFIULNCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyanopyridin-3-yl)-3-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 1-(6-cyanopyridin-3-yl)-3-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-(6-cyanopyridin-3-yl)-N'-[1-(4-propyl-4H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.093039
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5157361
• LogD (pH = 7.4): 0.5158396
• Log P: 0.51584935
• 摩尔折射率: 83.4609 cm^3
• 极化性: 30.14405 Å^3
• 极化表面积: 108.52 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: 2
• Log P: 1.15
• LOG S: -2.63
• 极化表面积: 108.52 Å^2
• 可自由旋转的化学键: 5