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

• ChemBase编号: 503123
• 分子式: C12H19N7O
• 平均质量: 277.32556
• 单一同位素质量: 277.16510826
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)Nc1nc(n(n1)C)CC
• InChI: InChI=1S/C12H19N7O/c1-4-9-15-11(17-18(9)3)16-12(20)14-8-10-13-6-7-19(10)5-2/h6-7H,4-5,8H2,1-3H3,(H2,14,16,17,20)
• InChIKey: CYBBXFIANCOZTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.677971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.067491576
• LogD (pH = 7.4): 0.5876036
• Log P: 0.6044673
• 摩尔折射率: 88.1252 cm^3
• 极化性: 27.717922 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -1.79
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5