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

• ChemBase编号: 752526
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(C(=O)N(Cc2nc(no2)c2cnccc2)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H20N6O2/c1-4-8-23-12(2)14(10-19-23)17(24)22(3)11-15-20-16(21-25-15)13-6-5-7-18-9-13/h5-7,9-10H,4,8,11H2,1-3H3
• InChIKey: ZDHIXFYWSBVTCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3927072
• LogD (pH = 7.4): 1.3984531
• Log P: 1.3985269
• 摩尔折射率: 116.0654 cm^3
• 极化性: 34.984272 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: 0.8
• LOG S: -2.36
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6