N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,7-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

• ChemBase编号: 740648
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1c(onc1CN(C(=O)c1c2c(nc(c3c[nH]nc3)c1)cc(cc2)C)C)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N(Cc1noc(n1)C1CC1)C)c1c[nH]nc1
• InChI: InChI=1S/C21H20N6O2/c1-12-3-6-15-16(8-17(24-18(15)7-12)14-9-22-23-10-14)21(28)27(2)11-19-25-20(29-26-19)13-4-5-13/h3,6-10,13H,4-5,11H2,1-2H3,(H,22,23)
• InChIKey: QVABKVQAYWWGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,7-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,7-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,7-dimethyl-2-(1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.257527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1670012
• LogD (pH = 7.4): 3.1671293
• Log P: 3.167137
• 摩尔折射率: 108.9232 cm^3
• 极化性: 42.40376 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: 2.01
• LOG S: -3.75
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5