3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-[3-(4-hydroxyphenyl)propyl]urea

• ChemBase编号: 547368
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NCCCc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1c(C)cnn1C1CCCC1)NCCCc1ccc(cc1)O
• InChI: InChI=1S/C19H26N4O2/c1-14-13-21-23(16-6-2-3-7-16)18(14)22-19(25)20-12-4-5-15-8-10-17(24)11-9-15/h8-11,13,16,24H,2-7,12H2,1H3,(H2,20,22,25)
• InChIKey: DQTFFBJXAPDHCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505591
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.6404037
• LogD (pH = 7.4): 3.6371255
• Log P: 3.6404986
• 摩尔折射率: 110.055 cm^3
• 极化性: 37.20004 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.57
• LOG S: -4.17
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6