4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline

• ChemBase编号: 859472
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: N1(C(=O)c2cc(c3cn(nc3)C)nc3c2cccc3)C(c2nonc2C)CCC1
• Canonical SMILES: Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1CCCC1c1nonc1C
• InChI: InChI=1S/C21H20N6O2/c1-13-20(25-29-24-13)19-8-5-9-27(19)21(28)16-10-18(14-11-22-26(2)12-14)23-17-7-4-3-6-15(16)17/h3-4,6-7,10-12,19H,5,8-9H2,1-2H3
• InChIKey: CIMCVBCYLLKPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-(1-methyl-1H-pyrazol-4-yl)quinoline
• IUPAC传统名: 4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-2-(1-methylpyrazol-4-yl)quinoline
• 别名: 4-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-pyrrolidinyl]carbonyl}-2-(1-methyl-1H-pyrazol-4-yl)quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0336728
• LogD (pH = 7.4): 2.033742
• Log P: 2.033743
• 摩尔折射率: 118.8575 cm^3
• 极化性: 42.406326 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.03
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 3