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

• ChemBase编号: 343133
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: n1n(c(c(c1C)CCNC(=O)Nc1cc(c2nnc([nH]2)CC)ccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)Nc1cccc(c1)c1nnc([nH]1)CC)C
• InChI: InChI=1S/C20H27N7O/c1-5-18-23-19(25-24-18)15-8-7-9-16(12-15)22-20(28)21-11-10-17-13(3)26-27(6-2)14(17)4/h7-9,12H,5-6,10-11H2,1-4H3,(H2,21,22,28)(H,23,24,25)
• InChIKey: XSNWHBHGVPQHKQ-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-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• IUPAC传统名: 3-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]urea
• 别名: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N'-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 10.398048
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9958208
• LogD (pH = 7.4): 1.9988394
• Log P: 1.9992697
• 摩尔折射率: 134.5954 cm^3
• 极化性: 41.519558 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: 1.98
• LOG S: -3.67
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7