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

• ChemBase编号: 669148
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)Nc1cc(c2[nH]cnc2)ccc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)Nc1cccc(c1)c1cnc[nH]1
• InChI: InChI=1S/C19H24N6O/c1-4-17-13(2)24-25(14(17)3)9-8-21-19(26)23-16-7-5-6-15(10-16)18-11-20-12-22-18/h5-7,10-12H,4,8-9H2,1-3H3,(H,20,22)(H2,21,23,26)
• InChIKey: ORHDSYRYUZZJTO-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-[3-(1H-imidazol-5-yl)phenyl]urea
• IUPAC传统名: 3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-1-[3-(3H-imidazol-4-yl)phenyl]urea
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N'-[3-(1H-imidazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.241303
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5605435
• LogD (pH = 7.4): 2.0224469
• Log P: 2.0683455
• 摩尔折射率: 114.8387 cm^3
• 极化性: 39.469746 Å^3
• 极化表面积: 87.63 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: 3
• 质子供体: 3
• Log P: 3.6
• LOG S: -4.84
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 6