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

• ChemBase编号: 823341
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(n(nc(c1)C)C)NC(=O)NCC1(c2cc(F)ccc2)CCCC1
• Canonical SMILES: O=C(Nc1cc(nn1C)C)NCC1(CCCC1)c1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O/c1-13-10-16(23(2)22-13)21-17(24)20-12-18(8-3-4-9-18)14-6-5-7-15(19)11-14/h5-7,10-11H,3-4,8-9,12H2,1-2H3,(H2,20,21,24)
• InChIKey: DSVCYXWVRSRETL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.350976
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0732458
• LogD (pH = 7.4): 3.0738215
• Log P: 3.0738294
• 摩尔折射率: 103.0961 cm^3
• 极化性: 34.422363 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.82
• LOG S: -4.87
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4