N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)quinolin-8-yl]-2-(morpholin-3-yl)acetamide

• ChemBase编号: 732011
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(cc1C)C)c1nc2c(NC(=O)CC3NCCOC3)cccc2cc1
• Canonical SMILES: O=C(Nc1cccc2c1nc(cc2)n1nc(cc1C)C)CC1COCCN1
• InChI: InChI=1S/C20H23N5O2/c1-13-10-14(2)25(24-13)18-7-6-15-4-3-5-17(20(15)23-18)22-19(26)11-16-12-27-9-8-21-16/h3-7,10,16,21H,8-9,11-12H2,1-2H3,(H,22,26)
• InChIKey: YEJLQRDNTIUDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)quinolin-8-yl]-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]-2-(morpholin-3-yl)acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-8-quinolinyl]-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.283371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32277673
• LogD (pH = 7.4): 1.3945459
• Log P: 1.9665483
• 摩尔折射率: 104.8371 cm^3
• 极化性: 40.608326 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.26
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 4