3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}urea

• ChemBase编号: 439163
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: n1(nc(cc1C)C)C(CNC(=O)Nc1cn(nc1)Cc1c(F)cccc1)C
• Canonical SMILES: O=C(Nc1cnn(c1)Cc1ccccc1F)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C19H23FN6O/c1-13-8-14(2)26(24-13)15(3)9-21-19(27)23-17-10-22-25(12-17)11-16-6-4-5-7-18(16)20/h4-8,10,12,15H,9,11H2,1-3H3,(H2,21,23,27)
• InChIKey: LYKAVBNNKRMOJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}urea
• IUPAC传统名: 3-[2-(3,5-dimethylpyrazol-1-yl)propyl]-1-{1-[(2-fluorophenyl)methyl]pyrazol-4-yl}urea
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N'-[1-(2-fluorobenzyl)-1H-pyrazol-4-yl]urea

理论计算性质

JChem

• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.405095
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.370402
• LogD (pH = 7.4): 2.373133
• Log P: 2.3732092
• 摩尔折射率: 125.3792 cm^3
• 极化性: 37.81185 Å^3

Provided by Chembridge

• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.2