1-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 589061
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: c1(nnn(c1)C)NC(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)Nc1nnn(c1)C)Cc1ccncc1
• InChI: InChI=1S/C12H16N6O/c1-3-18(8-10-4-6-13-7-5-10)12(19)14-11-9-17(2)16-15-11/h4-7,9H,3,8H2,1-2H3,(H,14,19)
• InChIKey: LKQFGJRIOZGXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 1-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-1-(pyridin-4-ylmethyl)urea
• 别名: N-ethyl-N'-(1-methyl-1H-1,2,3-triazol-4-yl)-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.86355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72022015
• LogD (pH = 7.4): 0.82805187
• Log P: 0.8298132
• 摩尔折射率: 84.1693 cm^3
• 极化性: 26.453432 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: -0.84
• LOG S: -0.39
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4