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

• ChemBase编号: 731268
• 分子式: C20H25FN6O
• 平均质量: 384.4505032
• 单一同位素质量: 384.20738767
• SMILES: c1(c(n(nc1C)C(C)C)C)NC(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)Nc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C20H25FN6O/c1-12(2)27-14(4)18(13(3)25-27)23-20(28)26(5)11-16-10-22-24-19(16)15-6-8-17(21)9-7-15/h6-10,12H,11H2,1-5H3,(H,22,24)(H,23,28)
• InChIKey: FIYFNWNPHQNRNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.302367
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0606065
• LogD (pH = 7.4): 3.0613108
• Log P: 3.061372
• 摩尔折射率: 120.4837 cm^3
• 极化性: 40.963696 Å^3
• 极化表面积: 78.84 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: 2.86
• LOG S: -4.45
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5