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

• ChemBase编号: 514055
• 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)NCCn1nc(cc1)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCCn1ccc(n1)C
• InChI: InChI=1S/C12H19N7O/c1-4-10-14-11(17-18(10)3)15-12(20)13-6-8-19-7-5-9(2)16-19/h5,7H,4,6,8H2,1-3H3,(H2,13,15,17,20)
• InChIKey: MLYXQUNIOZDXMV-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-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-[2-(3-methylpyrazol-1-yl)ethyl]urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 11.688618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70470834
• LogD (pH = 7.4): 0.70573026
• Log P: 0.70576483
• 摩尔折射率: 99.1694 cm^3
• 极化性: 27.714373 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: 1.1
• LOG S: -2.16
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5