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

• ChemBase编号: 534550
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1n(c(c(c1C)CCNC(=O)Nc1cc(n2ncnc2)ccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)Nc1cccc(c1)n1ncnc1)C
• InChI: InChI=1S/C18H23N7O/c1-4-24-14(3)17(13(2)23-24)8-9-20-18(26)22-15-6-5-7-16(10-15)25-12-19-11-21-25/h5-7,10-12H,4,8-9H2,1-3H3,(H2,20,22,26)
• InChIKey: YRNUCBKPOHPBAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.321399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6266861
• LogD (pH = 7.4): 1.6290882
• Log P: 1.6291194
• 摩尔折射率: 114.791 cm^3
• 极化性: 37.909454 Å^3
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.32
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6