3-(1-butyl-3-methyl-1H-pyrazol-5-yl)-1-[(2,6-dimethoxyphenyl)methyl]urea

• ChemBase编号: 776363
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(n(nc(c1)C)CCCC)NC(=O)NCc1c(OC)cccc1OC
• Canonical SMILES: CCCCn1nc(cc1NC(=O)NCc1c(OC)cccc1OC)C
• InChI: InChI=1S/C18H26N4O3/c1-5-6-10-22-17(11-13(2)21-22)20-18(23)19-12-14-15(24-3)8-7-9-16(14)25-4/h7-9,11H,5-6,10,12H2,1-4H3,(H2,19,20,23)
• InChIKey: GATXNIKWVHYSRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-3-methyl-1H-pyrazol-5-yl)-1-[(2,6-dimethoxyphenyl)methyl]urea
• IUPAC传统名: 3-(2-butyl-5-methylpyrazol-3-yl)-1-[(2,6-dimethoxyphenyl)methyl]urea
• 别名: N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-N'-(2,6-dimethoxybenzyl)urea

理论计算性质

JChem

• Acid pKa: 13.308361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4820952
• LogD (pH = 7.4): 2.4826303
• Log P: 2.4826376
• 摩尔折射率: 108.6552 cm^3
• 极化性: 36.842545 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.52
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 8