N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetamide

• ChemBase编号: 483598
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CC(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCCC(C1)c1onc(n1)C(C)C)C
• InChI: InChI=1S/C19H30N6O2/c1-6-25-14(5)17(13(4)22-25)20-16(26)11-24-9-7-8-15(10-24)19-21-18(12(2)3)23-27-19/h12,15H,6-11H2,1-5H3,(H,20,26)
• InChIKey: DVNBUJYIXRCALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.426456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3813583
• LogD (pH = 7.4): 2.2919266
• Log P: 2.3334959
• 摩尔折射率: 118.268 cm^3
• 极化性: 39.255383 Å^3
• 极化表面积: 89.08 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: 0.67
• LOG S: -2.5
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6