3-ethyl-5-[(2S)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 337563
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)CC)CCC2)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C17H19N5O2S/c1-3-15-18-16(24-21-15)13-5-4-8-22(13)17(23)12-9-11(19-20-12)14-7-6-10(2)25-14/h6-7,9,13H,3-5,8H2,1-2H3,(H,19,20)/t13-/m0/s1
• InChIKey: XRJDQTNBCACHHH-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-[(2S)-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-ethyl-5-[(2S)-1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-ethyl-5-((2S)-1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-2-pyrrolidinyl)-1,2,4-oxadiazole

理论计算性质

JChem

• Acid pKa: 8.95271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1851807
• LogD (pH = 7.4): 3.173679
• Log P: 3.185334
• 摩尔折射率: 96.2984 cm^3
• 极化性: 36.334385 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.34
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4