3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 698084
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H20N6O3/c1-23-8-2-4-13(23)11-10-12(21-20-11)16(24)18-7-6-15-19-17(26-22-15)14-5-3-9-25-14/h2,4,8,10,14H,3,5-7,9H2,1H3,(H,18,24)(H,20,21)
• InChIKey: SAAFNANXHQCTKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(1-methylpyrrol-2-yl)-N-{2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(1-methyl-1H-pyrrol-2-yl)-N-{2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.377271
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.084002
• LogD (pH = 7.4): 1.0796453
• Log P: 1.0840691
• 摩尔折射率: 95.5144 cm^3
• 极化性: 36.1464 Å^3
• 极化表面积: 110.86 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: 2
• Log P: -0.98
• LOG S: -2.27
• 极化表面积: 110.86 Å^2
• 可自由旋转的化学键: 6