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

• ChemBase编号: 764256
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)NC(c2nccc(c2)C)CC)ccc1
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)Nc1cccc(c1)c1nnc([nH]1)CC
• InChI: InChI=1S/C20H24N6O/c1-4-16(17-11-13(3)9-10-21-17)23-20(27)22-15-8-6-7-14(12-15)19-24-18(5-2)25-26-19/h6-12,16H,4-5H2,1-3H3,(H2,22,23,27)(H,24,25,26)
• InChIKey: DTLTWEJLZUDZBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.398072
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9853566
• LogD (pH = 7.4): 3.0619433
• Log P: 3.0635164
• 摩尔折射率: 117.8272 cm^3
• 极化性: 40.287643 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.01
• LOG S: -2.27
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6