(2S)-N-(1-butyl-1H-pyrazol-5-yl)-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 413289
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c(onc1c1ncccc1)[C@H]1N(C(=O)Nc2n(ncc2)CCCC)CCC1
• Canonical SMILES: CCCCn1nccc1NC(=O)N1CCC[C@H]1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H23N7O2/c1-2-3-13-26-16(9-11-21-26)22-19(27)25-12-6-8-15(25)18-23-17(24-28-18)14-7-4-5-10-20-14/h4-5,7,9-11,15H,2-3,6,8,12-13H2,1H3,(H,22,27)/t15-/m0/s1
• InChIKey: WPXVETLWFNJENM-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(1-butyl-1H-pyrazol-5-yl)-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-(2-butylpyrazol-3-yl)-2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxamide
• 别名: (2S)-N-(1-butyl-1H-pyrazol-5-yl)-2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.192851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8559973
• LogD (pH = 7.4): 2.8560622
• Log P: 2.8560638
• 摩尔折射率: 126.1456 cm^3
• 极化性: 39.36427 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: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.43
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 6