1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 526489
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(nc(c1)C)c1c(C)cccc1)NC(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: Cc1cc(n(n1)c1ccccc1C)NC(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C19H23N5O2/c1-12-8-6-7-9-17(12)24-18(10-13(2)21-24)20-19(25)23(5)11-16-14(3)22-26-15(16)4/h6-10H,11H2,1-5H3,(H,20,25)
• InChIKey: TXJSCEHCFDCAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-[5-methyl-2-(2-methylphenyl)pyrazol-3-yl]urea
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-N'-[3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 12.917435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.564344
• LogD (pH = 7.4): 2.5646093
• Log P: 2.5646138
• 摩尔折射率: 102.4346 cm^3
• 极化性: 37.89144 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.34
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4