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

• ChemBase编号: 496001
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1C(c2nc(no2)c2ccncc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCCC1c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C20H25N7O2/c1-4-27-14(3)18(13(2)24-27)22-17(28)12-26-11-5-6-16(26)20-23-19(25-29-20)15-7-9-21-10-8-15/h7-10,16H,4-6,11-12H2,1-3H3,(H,22,28)
• InChIKey: OQLKFWGAKNDEBO-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-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.42596
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1970025
• LogD (pH = 7.4): 1.618269
• Log P: 1.6274607
• 摩尔折射率: 132.8394 cm^3
• 极化性: 41.41626 Å^3
• 极化表面积: 101.97 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: 7
• 质子供体: 1
• Log P: -0.16
• LOG S: -3.26
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6