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

• ChemBase编号: 844378
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)NCc1ccc(cc1)O
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)NCc1ccc(cc1)O)C
• InChI: InChI=1S/C16H22N4O2/c1-4-9-20-12(3)15(11(2)19-20)18-16(22)17-10-13-5-7-14(21)8-6-13/h5-8,21H,4,9-10H2,1-3H3,(H2,17,18,22)
• InChIKey: RHJMXLXMGUKLCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-[(4-hydroxyphenyl)methyl]urea
• IUPAC传统名: 3-(3,5-dimethyl-1-propylpyrazol-4-yl)-1-[(4-hydroxyphenyl)methyl]urea
• 别名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N'-(4-hydroxybenzyl)urea

理论计算性质

JChem

• Acid pKa: 9.4836445
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1593876
• LogD (pH = 7.4): 2.1565628
• Log P: 2.1601164
• 摩尔折射率: 99.0051 cm^3
• 极化性: 32.324867 Å^3
• 极化表面积: 79.18 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: 3
• Log P: 2.52
• LOG S: -2.98
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5