3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase编号: 415457
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)NCc1cc(no1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNC(=O)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C19H21N5O3/c1-24-18(10-16(22-24)12-6-7-12)21-19(25)20-11-15-9-17(23-27-15)13-4-3-5-14(8-13)26-2/h3-5,8-10,12H,6-7,11H2,1-2H3,(H2,20,21,25)
• InChIKey: YCSFBUAXMNWEOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-1-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC传统名: 3-(5-cyclopropyl-2-methylpyrazol-3-yl)-1-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}urea
• 别名: N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)-N'-{[3-(3-methoxyphenyl)isoxazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.313417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4135103
• LogD (pH = 7.4): 2.4138238
• Log P: 2.4138281
• 摩尔折射率: 111.8013 cm^3
• 极化性: 38.684395 Å^3
• 极化表面积: 94.21 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: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.41
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 6