1-(4-butylphenyl)-3-[(5-methyl-1H-pyrazol-3-yl)methyl]urea

• ChemBase编号: 789651
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1[nH]c(cc1CNC(=O)Nc1ccc(cc1)CCCC)C
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C16H22N4O/c1-3-4-5-13-6-8-14(9-7-13)18-16(21)17-11-15-10-12(2)19-20-15/h6-10H,3-5,11H2,1-2H3,(H,19,20)(H2,17,18,21)
• InChIKey: VNNXKQMGRHJQMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.783047
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.2577398
• LogD (pH = 7.4): 3.2579021
• Log P: 3.2579045
• 摩尔折射率: 86.2661 cm^3
• 极化性: 31.791672 Å^3
• 极化表面积: 69.81 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: 2
• 质子供体: 3
• Log P: 3.5
• LOG S: -4.28
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6