1-(6-chloro-2-methylpyridin-3-yl)-3-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 565852
• 分子式: C12H15ClN6O
• 平均质量: 294.7401
• 单一同位素质量: 294.09958681
• SMILES: n1nc([nH]c1CCNC(=O)Nc1c(nc(cc1)Cl)C)C
• Canonical SMILES: O=C(Nc1ccc(nc1C)Cl)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C12H15ClN6O/c1-7-9(3-4-10(13)15-7)17-12(20)14-6-5-11-16-8(2)18-19-11/h3-4H,5-6H2,1-2H3,(H2,14,17,20)(H,16,18,19)
• InChIKey: KCQBQOFUSPMUIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.42
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 1.25

JChem

• 摩尔折射率: 79.0458 cm^3
• 极化性: 28.368052 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.648823
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.08317678
• LogD (pH = 7.4): -0.082426414
• Log P: -0.08219834