3-(2-methoxyethyl)-5-[(2S)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 862559
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)CCOC)CCC2)cc(n[nH]1)c1n(ccc1)C
• Canonical SMILES: COCCc1noc(n1)[C@@H]1CCCN1C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H22N6O3/c1-23-8-3-5-14(23)12-11-13(21-20-12)18(25)24-9-4-6-15(24)17-19-16(22-27-17)7-10-26-2/h3,5,8,11,15H,4,6-7,9-10H2,1-2H3,(H,20,21)/t15-/m0/s1
• InChIKey: RNFAUJSHHMFVRQ-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.335667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3195839
• LogD (pH = 7.4): 1.3147901
• Log P: 1.319656
• 摩尔折射率: 100.4111 cm^3
• 极化性: 37.90448 Å^3
• 极化表面积: 102.07 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: -1.05
• LOG S: -2.31
• 极化表面积: 102.07 Å^2
• 可自由旋转的化学键: 6