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

• ChemBase编号: 542473
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CCC(C(=O)N(Cc1onc(c1)c1cccnc1)C)n1cccn1
• InChI: InChI=1S/C17H19N5O2/c1-3-16(22-9-5-8-19-22)17(23)21(2)12-14-10-15(20-24-14)13-6-4-7-18-11-13/h4-11,16H,3,12H2,1-2H3
• InChIKey: YGERHRPCLGCYTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4190892
• LogD (pH = 7.4): 1.4350007
• Log P: 1.4352082
• 摩尔折射率: 100.2189 cm^3
• 极化性: 35.02551 Å^3
• 极化表面积: 77.05 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: 0.27
• LOG S: -3.11
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6