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

• ChemBase编号: 343040
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: C(=O)(Nc1cc(n2cnnc2)ccc1CC)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Nc1cc(ccc1CC)n1cnnc1)CCn1cccn1
• InChI: InChI=1S/C18H23N7O/c1-3-15-6-7-16(24-13-19-20-14-24)12-17(15)22-18(26)23(4-2)10-11-25-9-5-8-21-25/h5-9,12-14H,3-4,10-11H2,1-2H3,(H,22,26)
• InChIKey: MZVXGLUURVBNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 3-ethyl-1-[2-ethyl-5-(1,2,4-triazol-4-yl)phenyl]-3-[2-(pyrazol-1-yl)ethyl]urea
• 别名: N-ethyl-N'-[2-ethyl-5-(4H-1,2,4-triazol-4-yl)phenyl]-N-[2-(1H-pyrazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.281913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6715862
• LogD (pH = 7.4): 1.6718507
• Log P: 1.6718545
• 摩尔折射率: 124.9389 cm^3
• 极化性: 38.081352 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.37
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 7