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

• ChemBase编号: 382915
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1c(onc1CN(C(=O)c1cc(c2cn(nc2)C)nc2c1cccc2)C)C1CC1
• Canonical SMILES: Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N(Cc1noc(n1)C1CC1)C
• InChI: InChI=1S/C21H20N6O2/c1-26(12-19-24-20(29-25-19)13-7-8-13)21(28)16-9-18(14-10-22-27(2)11-14)23-17-6-4-3-5-15(16)17/h3-6,9-11,13H,7-8,12H2,1-2H3
• InChIKey: XJVCNOGRHFACLE-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-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide
• IUPAC传统名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
• 别名: N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.702846
• LogD (pH = 7.4): 2.7029161
• Log P: 2.7029169
• 摩尔折射率: 119.098 cm^3
• 极化性: 42.402145 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 1.54
• LOG S: -3.35
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 5