N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 738667
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(C(=O)N(C2CC2)Cc2cn(nc2)C)noc(c1)C(C)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1noc(c1)C(C)C)C1CC1
• InChI: InChI=1S/C15H20N4O2/c1-10(2)14-6-13(17-21-14)15(20)19(12-4-5-12)9-11-7-16-18(3)8-11/h6-8,10,12H,4-5,9H2,1-3H3
• InChIKey: QLMIQUSJKVSTQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclopropyl-5-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-cyclopropyl-5-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7265079
• LogD (pH = 7.4): 1.7265872
• Log P: 1.7265882
• 摩尔折射率: 90.8723 cm^3
• 极化性: 29.440987 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: -0.27
• LOG S: -2.38
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5