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

• ChemBase编号: 664649
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(nc(cc1C)C)c1c(NC(=O)NCCCc2c(onc2C)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1n1nc(cc1C)C)NCCCc1c(C)noc1C
• InChI: InChI=1S/C20H25N5O2/c1-13-12-14(2)25(23-13)19-10-6-5-9-18(19)22-20(26)21-11-7-8-17-15(3)24-27-16(17)4/h5-6,9-10,12H,7-8,11H2,1-4H3,(H2,21,22,26)
• InChIKey: KUOXZXHNSPNCPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.616554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6696932
• LogD (pH = 7.4): 2.6709974
• Log P: 2.6710167
• 摩尔折射率: 107.7491 cm^3
• 极化性: 39.733124 Å^3
• 极化表面积: 84.98 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: 4
• 质子供体: 2
• Log P: 3.77
• LOG S: -5.1
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6