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

• ChemBase编号: 472038
• 分子式: C13H15N7O
• 平均质量: 285.3045
• 单一同位素质量: 285.13380814
• SMILES: n1c(n(nc1C)CCNC(=O)Nc1cnc(C#N)cc1)C
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)NCCn1nc(nc1C)C
• InChI: InChI=1S/C13H15N7O/c1-9-17-10(2)20(19-9)6-5-15-13(21)18-12-4-3-11(7-14)16-8-12/h3-4,8H,5-6H2,1-2H3,(H2,15,18,21)
• InChIKey: HSJZQQCYWXIOJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyanopyridin-3-yl)-3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]urea
• IUPAC传统名: 1-(6-cyanopyridin-3-yl)-3-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]urea
• 别名: N-(6-cyanopyridin-3-yl)-N'-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.138232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4891186
• LogD (pH = 7.4): 0.49003413
• Log P: 0.49005356
• 摩尔折射率: 88.9187 cm^3
• 极化性: 28.231554 Å^3
• 极化表面积: 108.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -2.99
• 极化表面积: 108.52 Å^2
• 可自由旋转的化学键: 4