1-butyl-1-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 858942
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: c1(c(nn(c1)C)C)NC(=O)N(Cc1ccc(Cl)cc1)CCCC
• Canonical SMILES: CCCCN(C(=O)Nc1cn(nc1C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN4O/c1-4-5-10-22(11-14-6-8-15(18)9-7-14)17(23)19-16-12-21(3)20-13(16)2/h6-9,12H,4-5,10-11H2,1-3H3,(H,19,23)
• InChIKey: SEMKGQMTAPDJPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-1-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-butyl-1-[(4-chlorophenyl)methyl]-3-(1,3-dimethylpyrazol-4-yl)urea
• 别名: N-butyl-N-(4-chlorobenzyl)-N'-(1,3-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.194812
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.53617
• LogD (pH = 7.4): 3.5363407
• Log P: 3.5364099
• 摩尔折射率: 106.177 cm^3
• 极化性: 35.50351 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.77
• LOG S: -4.86
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6