5-cyclopropyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 489694
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2cc(OC)ccc2)C)c(C2CC2)ocn1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1ncoc1C1CC1)C
• InChI: InChI=1S/C19H20N4O3/c1-22(19(24)17-18(14-6-7-14)26-12-20-17)10-13-9-21-23(11-13)15-4-3-5-16(8-15)25-2/h3-5,8-9,11-12,14H,6-7,10H2,1-2H3
• InChIKey: ILDUELUQKUQKPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8748996
• LogD (pH = 7.4): 1.8749305
• Log P: 1.874931
• 摩尔折射率: 97.0478 cm^3
• 极化性: 36.753365 Å^3
• 极化表面积: 73.39 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: 0
• Log P: 0.68
• LOG S: -2.35
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6