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

• ChemBase编号: 746262
• 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(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cccn1C)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C16H20N6O2/c1-10(2)15-17-14(20-24-15)9-22(4)16(23)12-8-11(18-19-12)13-6-5-7-21(13)3/h5-8,10H,9H2,1-4H3,(H,18,19)
• InChIKey: GSPYGVIKXASWCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.34396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9942206
• LogD (pH = 7.4): 1.9895172
• Log P: 1.9942917
• 摩尔折射率: 91.1734 cm^3
• 极化性: 34.23603 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: -0.04
• LOG S: -2.87
• 极化表面积: 92.84 Å^2
• 可自由旋转的化学键: 5