3-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-1-methyl-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]urea

• ChemBase编号: 544999
• 分子式: C20H25FN6O
• 平均质量: 384.4505032
• 单一同位素质量: 384.20738767
• SMILES: c1(c(c(nn1C)CC)c1ccc(cc1)F)NC(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: CCc1nn(c(c1c1ccc(cc1)F)NC(=O)N(CCc1cnn(c1)C)C)C
• InChI: InChI=1S/C20H25FN6O/c1-5-17-18(15-6-8-16(21)9-7-15)19(27(4)24-17)23-20(28)25(2)11-10-14-12-22-26(3)13-14/h6-9,12-13H,5,10-11H2,1-4H3,(H,23,28)
• InChIKey: ZNXCCPVLOOMYSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-1-methyl-1-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]urea
• IUPAC传统名: 3-[5-ethyl-4-(4-fluorophenyl)-2-methylpyrazol-3-yl]-1-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]urea
• 别名: N'-[3-ethyl-4-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.11078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9044104
• LogD (pH = 7.4): 2.9047365
• Log P: 2.9047415
• 摩尔折射率: 130.3898 cm^3
• 极化性: 40.967896 Å^3
• 极化表面积: 67.98 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: 1
• Log P: 2.63
• LOG S: -4.25
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6