3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-[3-(1H-imidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 768758
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: c1(NC(=O)N(Cc2cnccc2)CCCn2cncc2)c(c(nn1C)CC)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N(Cc1cccnc1)CCCn1cncc1)C
• InChI: InChI=1S/C20H27N7O/c1-4-18-16(2)19(25(3)24-18)23-20(28)27(14-17-7-5-8-21-13-17)11-6-10-26-12-9-22-15-26/h5,7-9,12-13,15H,4,6,10-11,14H2,1-3H3,(H,23,28)
• InChIKey: GFJDXXXXYMYKJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.802888
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0554647
• LogD (pH = 7.4): 1.5912492
• Log P: 1.6609286
• 摩尔折射率: 121.069 cm^3
• 极化性: 40.915493 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.89
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 8