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

• ChemBase编号: 835647
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1onc(n1)c1ccccn1)C(C)C
• InChI: InChI=1S/C18H22N6O2/c1-4-24-15(11-14(22-24)12(2)3)18(25)20-10-8-16-21-17(23-26-16)13-7-5-6-9-19-13/h5-7,9,11-12H,4,8,10H2,1-3H3,(H,20,25)
• InChIKey: HJKVOSGQTGTKMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.409944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3530145
• LogD (pH = 7.4): 2.3530855
• Log P: 2.3530865
• 摩尔折射率: 119.4928 cm^3
• 极化性: 36.827213 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.95
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7