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

• ChemBase编号: 607138
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N(Cc1onc(n1)c1ccccn1)C)C)C
• InChI: InChI=1S/C18H22N6O2/c1-12(2)9-13-10-15(24(4)21-13)18(25)23(3)11-16-20-17(22-26-16)14-7-5-6-8-19-14/h5-8,10,12H,9,11H2,1-4H3
• InChIKey: GQIIOOOQGNWMPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2395332
• LogD (pH = 7.4): 2.2396162
• Log P: 2.2396173
• 摩尔折射率: 119.5166 cm^3
• 极化性: 36.826786 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: 1.41
• LOG S: -2.99
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6