N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide

• ChemBase编号: 392184
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(cc(o1)CN(C(=O)CCc1cn(nc1)C)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(c1)c1ccncc1)C)CCc1cnn(c1)C
• InChI: InChI=1S/C17H19N5O2/c1-21(17(23)4-3-13-10-19-22(2)11-13)12-15-9-16(20-24-15)14-5-7-18-8-6-14/h5-11H,3-4,12H2,1-2H3
• InChIKey: RDFAVIBVEFXPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(1-methylpyrazol-4-yl)-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}propanamide
• 别名: N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94335836
• LogD (pH = 7.4): 0.9481932
• Log P: 0.94825524
• 摩尔折射率: 101.025 cm^3
• 极化性: 34.942528 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: -0.72
• LOG S: -2.27
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6