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

• ChemBase编号: 666699
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1ccc(cc1)Cc1nnc([nH]1)C
• InChI: InChI=1S/C20H27N7O/c1-5-18-13(2)26-27(14(18)3)11-10-21-20(28)23-17-8-6-16(7-9-17)12-19-22-15(4)24-25-19/h6-9H,5,10-12H2,1-4H3,(H2,21,23,28)(H,22,24,25)
• InChIKey: CFFSNRIDFHRSFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.241839
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6157126
• LogD (pH = 7.4): 1.6210124
• Log P: 1.6211368
• 摩尔折射率: 123.6445 cm^3
• 极化性: 40.778477 Å^3
• 极化表面积: 100.52 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: 3
• Log P: 2.36
• LOG S: -4.0
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7