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

• ChemBase编号: 696136
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(=O)N(Cc1nc(on1)CC(C)C)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)c1cnn(c1C)c1ccccn1)C)C
• InChI: InChI=1S/C18H22N6O2/c1-12(2)9-17-21-15(22-26-17)11-23(4)18(25)14-10-20-24(13(14)3)16-7-5-6-8-19-16/h5-8,10,12H,9,11H2,1-4H3
• InChIKey: PHROUXLKTDFFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(pyridin-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(pyridin-2-yl)pyrazole-4-carboxamide
• 别名: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N,5-dimethyl-1-pyridin-2-yl-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): 2.3672354
• LogD (pH = 7.4): 2.3672845
• Log P: 2.3672853
• 摩尔折射率: 99.5544 cm^3
• 极化性: 36.157253 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: 1.64
• LOG S: -3.18
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6