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

• ChemBase编号: 336553
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)Nc1cc(c2nnc([nH]2)CC)ccc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1cccc(c1)c1nnc([nH]1)CC)C
• InChI: InChI=1S/C20H27N7O/c1-5-10-27-14(4)17(13(3)26-27)12-21-20(28)22-16-9-7-8-15(11-16)19-23-18(6-2)24-25-19/h7-9,11H,5-6,10,12H2,1-4H3,(H2,21,22,28)(H,23,24,25)
• InChIKey: NRDARVBCAIFMKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.398006
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2300851
• LogD (pH = 7.4): 2.232706
• Log P: 2.233131
• 摩尔折射率: 134.3644 cm^3
• 极化性: 41.517864 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: 2.1
• LOG S: -3.77
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 7