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

• ChemBase编号: 342328
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1c(noc1CN(C(=O)CCc1c([nH]nc1C)C)C)c1ncccc1
• Canonical SMILES: CN(C(=O)CCc1c(C)n[nH]c1C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H20N6O2/c1-11-13(12(2)21-20-11)7-8-16(24)23(3)10-15-19-17(22-25-15)14-6-4-5-9-18-14/h4-6,9H,7-8,10H2,1-3H3,(H,20,21)
• InChIKey: FDKDWUXNNIFALF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6010878
• LogD (pH = 7.4): 1.6044717
• Log P: 1.604515
• 摩尔折射率: 104.4487 cm^3
• 极化性: 35.196236 Å^3
• 极化表面积: 100.8 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: 1
• Log P: 1.21
• LOG S: -2.71
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6