3-(dimethyl-1,2-oxazol-4-yl)-1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-methylurea

• ChemBase编号: 737046
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(=O)Nc2c(onc2C)C)C)ccc1
• Canonical SMILES: Cc1cc(n(n1)c1cccc(c1)CN(C(=O)Nc1c(C)noc1C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-12-9-13(2)24(21-12)17-8-6-7-16(10-17)11-23(5)19(25)20-18-14(3)22-26-15(18)4/h6-10H,11H2,1-5H3,(H,20,25)
• InChIKey: XNUYORGSIFRYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-methylurea
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1-methylurea
• 别名: N'-(3,5-dimethylisoxazol-4-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 10.712471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1601322
• LogD (pH = 7.4): 2.161245
• Log P: 2.1614628
• 摩尔折射率: 103.2898 cm^3
• 极化性: 37.890602 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: 2.33
• LOG S: -3.77
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4