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

• ChemBase编号: 483113
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(n(nc1C)CCNC(=O)Nc1c(CCc2ncccc2)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1CCc1ccccn1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C20H24N6O/c1-15-23-16(2)26(25-15)14-13-22-20(27)24-19-9-4-3-7-17(19)10-11-18-8-5-6-12-21-18/h3-9,12H,10-11,13-14H2,1-2H3,(H2,22,24,27)
• InChIKey: MIJNPVILIKCEML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.348469
• LogD (pH = 7.4): 2.670087
• Log P: 2.6764116
• 摩尔折射率: 117.4835 cm^3
• 极化性: 39.455162 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -2.12
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7