N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 577629
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1noc(c1)C1CC1)C
• Canonical SMILES: CCC(C(=O)N(Cc1noc(c1)C1CC1)C)n1cccn1
• InChI: InChI=1S/C15H20N4O2/c1-3-13(19-8-4-7-16-19)15(20)18(2)10-12-9-14(21-17-12)11-5-6-11/h4,7-9,11,13H,3,5-6,10H2,1-2H3
• InChIKey: KUUBKPREIVUHFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-(pyrazol-1-yl)butanamide
• 别名: N-[(5-cyclopropyl-3-isoxazolyl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4045011
• LogD (pH = 7.4): 1.404605
• Log P: 1.4046063
• 摩尔折射率: 89.555 cm^3
• 极化性: 29.718477 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.17
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6