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

• ChemBase编号: 831400
• 分子式: C13H19N7O
• 平均质量: 289.33626
• 单一同位素质量: 289.16510826
• SMILES: n1c(nn(c1CC)C)NC(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NC(Cc1cnccn1)C
• InChI: InChI=1S/C13H19N7O/c1-4-11-17-12(19-20(11)3)18-13(21)16-9(2)7-10-8-14-5-6-15-10/h5-6,8-9H,4,7H2,1-3H3,(H2,16,18,19,21)
• InChIKey: BHVCBTXITAYVQT-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-(pyrazin-2-yl)propan-2-yl]urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-[1-(pyrazin-2-yl)propan-2-yl]urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-(1-methyl-2-pyrazin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 11.6849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3689967
• LogD (pH = 7.4): 0.36898017
• Log P: 0.36900166
• 摩尔折射率: 90.4803 cm^3
• 极化性: 29.179232 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -1.71
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5