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

• ChemBase编号: 597693
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N(Cc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1[nH]nc(c1)c1cccn1C)C
• InChI: InChI=1S/C20H20N6O2/c1-13-6-4-7-14(10-13)19-21-18(28-24-19)12-26(3)20(27)16-11-15(22-23-16)17-8-5-9-25(17)2/h4-11H,12H2,1-3H3,(H,22,23)
• InChIKey: KZYHBZKHLSEXKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(1-methyl-1H-pyrrol-2-yl)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-{[3-(3-methylphenyl)-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: 9.343493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1517355
• LogD (pH = 7.4): 3.1470273
• Log P: 3.1518068
• 摩尔折射率: 117.7999 cm^3
• 极化性: 40.812595 Å^3
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.69
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 5