3-(dimethyl-1H-1,2,4-triazol-3-yl)-1-{imidazo[1,2-a]pyridin-3-ylmethyl}urea

• ChemBase编号: 662263
• 分子式: C13H15N7O
• 平均质量: 285.3045
• 单一同位素质量: 285.13380814
• SMILES: n1c(nn(c1C)C)NC(=O)NCc1n2c(nc1)cccc2
• Canonical SMILES: O=C(Nc1nn(c(n1)C)C)NCc1cnc2n1cccc2
• InChI: InChI=1S/C13H15N7O/c1-9-16-12(18-19(9)2)17-13(21)15-8-10-7-14-11-5-3-4-6-20(10)11/h3-7H,8H2,1-2H3,(H2,15,17,18,21)
• InChIKey: CMJWRUQRFHTFEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.681822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.56484
• LogD (pH = 7.4): 0.04931539
• Log P: 0.07505573
• 摩尔折射率: 91.3271 cm^3
• 极化性: 28.40276 Å^3
• 极化表面积: 89.14 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: 0.82
• LOG S: -1.98
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 3