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

• ChemBase编号: 702092
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)NC(c1c(n(nc1)C)C)C
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)F)NC(c1cnn(c1C)C)C
• InChI: InChI=1S/C19H23FN6O/c1-12-9-22-26(11-15-6-5-7-16(20)8-15)18(12)24-19(27)23-13(2)17-10-21-25(4)14(17)3/h5-10,13H,11H2,1-4H3,(H2,23,24,27)
• InChIKey: DSKDAQKWJFTUDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.825945
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7670245
• LogD (pH = 7.4): 2.7673001
• Log P: 2.7673037
• 摩尔折射率: 125.6058 cm^3
• 极化性: 37.73293 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: 2.39
• LOG S: -3.94
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5