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

• ChemBase编号: 830674
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)c(C2CC2)ocn1
• Canonical SMILES: CN(C(=O)c1ncoc1C1CC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C18H18N4O2/c1-21(18(23)16-17(14-5-6-14)24-12-19-16)11-13-3-7-15(8-4-13)22-10-2-9-20-22/h2-4,7-10,12,14H,5-6,11H2,1H3
• InChIKey: NNJTVYVMCCMYGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.032545
• LogD (pH = 7.4): 2.0326016
• Log P: 2.0326023
• 摩尔折射率: 90.5846 cm^3
• 极化性: 34.2212 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.46
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5