8-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(propan-2-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 742304
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: C(=O)(c1c2c(nc(c3c[nH]nc3)c1)c(ccc2)C)N(Cc1nc(on1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)c1cc(nc2c1cccc2C)c1c[nH]nc1)Cc1noc(n1)C)C
• InChI: InChI=1S/C21H22N6O2/c1-12(2)27(11-19-24-14(4)29-26-19)21(28)17-8-18(15-9-22-23-10-15)25-20-13(3)6-5-7-16(17)20/h5-10,12H,11H2,1-4H3,(H,22,23)
• InChIKey: RLEGDBFHWGIGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(propan-2-yl)-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-isopropyl-8-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-isopropyl-8-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.383913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2121344
• LogD (pH = 7.4): 3.2122128
• Log P: 3.2122183
• 摩尔折射率: 110.6914 cm^3
• 极化性: 43.135498 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.1
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5