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

• ChemBase编号: 756393
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCc1nc(no1)c1cnccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H17N7O2/c1-25-9-3-5-15(25)13-10-14(23-22-13)18(26)20-8-6-16-21-17(24-27-16)12-4-2-7-19-11-12/h2-5,7,9-11H,6,8H2,1H3,(H,20,26)(H,22,23)
• InChIKey: JSQKTZNIYKSAJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.377256
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3675733
• LogD (pH = 7.4): 1.3689288
• Log P: 1.3734262
• 摩尔折射率: 110.4045 cm^3
• 极化性: 38.16493 Å^3
• 极化表面积: 114.52 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: 0.78
• LOG S: -2.52
• 极化表面积: 114.52 Å^2
• 可自由旋转的化学键: 6