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

• ChemBase编号: 636434
• 分子式: C10H15N7O
• 平均质量: 249.2724
• 单一同位素质量: 249.13380814
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1n(ccn1)C
• Canonical SMILES: O=C(Nc1nc(n(n1)C)C)NCc1nccn1C
• InChI: InChI=1S/C10H15N7O/c1-7-13-9(15-17(7)3)14-10(18)12-6-8-11-4-5-16(8)2/h4-5H,6H2,1-3H3,(H2,12,14,15,18)
• InChIKey: TVMVZJIQIVRUHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.679224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.004289
• LogD (pH = 7.4): -0.47076443
• Log P: -0.4528765
• 摩尔折射率: 78.7497 cm^3
• 极化性: 24.06519 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -1.99
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 3