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

• ChemBase编号: 473564
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1onc(n1)CC
• InChI: InChI=1S/C16H20N6O2/c1-4-14-17-15(24-20-14)10-22(5-2)16(23)12-9-11(18-19-12)13-7-6-8-21(13)3/h6-9H,4-5,10H2,1-3H3,(H,18,19)
• InChIKey: KJBKWQZNPNPHFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.339836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8073426
• LogD (pH = 7.4): 1.8025945
• Log P: 1.8074143
• 摩尔折射率: 91.3475 cm^3
• 极化性: 34.23589 Å^3
• 极化表面积: 92.84 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: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.98
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 6