3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-[(5-ethylpyridin-2-yl)methyl]urea

• ChemBase编号: 822981
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c(NC(=O)NCc2ncc(cc2)CC)[nH]nc1Cc1ccccc1
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)Nc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-2-13-8-9-15(19-11-13)12-20-18(25)22-17-21-16(23-24-17)10-14-6-4-3-5-7-14/h3-9,11H,2,10,12H2,1H3,(H3,20,21,22,23,24,25)
• InChIKey: HZFKSWOKIXNEJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.581983
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4566753
• LogD (pH = 7.4): 3.2975953
• Log P: 3.5099428
• 摩尔折射率: 97.7512 cm^3
• 极化性: 35.931213 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: 2.93
• LOG S: -2.85
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6