3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-1-[(3-propyl-1,2-oxazol-5-yl)methyl]urea

• ChemBase编号: 417393
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(ncc1)C(c1ccccc1)C)NC(=O)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)Nc1ccnn1C(c1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-3-7-16-12-17(26-23-16)13-20-19(25)22-18-10-11-21-24(18)14(2)15-8-5-4-6-9-15/h4-6,8-12,14H,3,7,13H2,1-2H3,(H2,20,22,25)
• InChIKey: WYWVQTVPHYMQKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-1-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• IUPAC传统名: 3-[2-(1-phenylethyl)pyrazol-3-yl]-1-[(3-propyl-1,2-oxazol-5-yl)methyl]urea
• 别名: N-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-N'-[(3-propylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.254428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0447202
• LogD (pH = 7.4): 3.0447788
• Log P: 3.0447803
• 摩尔折射率: 111.434 cm^3
• 极化性: 37.379047 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.85
• LOG S: -4.21
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7