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

• ChemBase编号: 767882
• 分子式: C11H17N7O
• 平均质量: 263.29898
• 单一同位素质量: 263.1494582
• SMILES: c1(nnn(c1)C)NC(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1nnn(c1)C)CCn1cccn1
• InChI: InChI=1S/C11H17N7O/c1-3-17(7-8-18-6-4-5-12-18)11(19)13-10-9-16(2)15-14-10/h4-6,9H,3,7-8H2,1-2H3,(H,13,19)
• InChIKey: KAMLYVJXWHQKCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.870478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5524589
• LogD (pH = 7.4): 0.5524521
• Log P: 0.5525934
• 摩尔折射率: 94.706 cm^3
• 极化性: 26.042707 Å^3
• 极化表面积: 80.87 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: 1
• Log P: -0.84
• LOG S: -1.71
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5