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

• ChemBase编号: 504708
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1c(noc1CN(C(=O)CCc1cn(nc1)C)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)CCc1cnn(c1)C
• InChI: InChI=1S/C16H18N6O2/c1-21(15(23)4-3-12-9-18-22(2)10-12)11-14-19-16(20-24-14)13-5-7-17-8-6-13/h5-10H,3-4,11H2,1-2H3
• InChIKey: BMGXYIDPIBKLRV-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)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(1-methylpyrazol-4-yl)-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: N-methyl-3-(1-methyl-1H-pyrazol-4-yl)-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8950837
• LogD (pH = 7.4): 0.8957277
• Log P: 0.8957359
• 摩尔折射率: 110.2955 cm^3
• 极化性: 33.428135 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.9
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6