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

• ChemBase编号: 620519
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)NC(c1cn(nc1)C)CC
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)Nc1n(C)nc(c1C)c1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-5-16(15-11-20-24(3)12-15)21-19(26)22-18-13(2)17(23-25(18)4)14-9-7-6-8-10-14/h6-12,16H,5H2,1-4H3,(H2,21,22,26)
• InChIKey: JYWOBYPVCZSPIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.836135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2560275
• LogD (pH = 7.4): 3.2561636
• Log P: 3.2561655
• 摩尔折射率: 124.9153 cm^3
• 极化性: 39.469692 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.08
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5