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

• ChemBase编号: 851010
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)Nc1cc(c2ocnc2)ccc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1cccc(c1)c1ocnc1)C
• InChI: InChI=1S/C19H23N5O2/c1-4-8-24-14(3)17(13(2)23-24)10-21-19(25)22-16-7-5-6-15(9-16)18-11-20-12-26-18/h5-7,9,11-12H,4,8,10H2,1-3H3,(H2,21,22,25)
• InChIKey: BFUJSPJNZBPRIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.290083
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9708608
• LogD (pH = 7.4): 1.9727746
• Log P: 1.9727997
• 摩尔折射率: 112.7473 cm^3
• 极化性: 38.641247 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: 2.48
• LOG S: -3.9
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6