1-(2-methoxyethyl)-4-[3-(propan-2-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 452268
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(c(nc(n1)C(C)C)C1CN(C(=O)C1)CCOC)c1c2ncccc2ccc1
• Canonical SMILES: COCCN1CC(CC1=O)c1nc(nn1c1cccc2c1nccc2)C(C)C
• InChI: InChI=1S/C21H25N5O2/c1-14(2)20-23-21(16-12-18(27)25(13-16)10-11-28-3)26(24-20)17-8-4-6-15-7-5-9-22-19(15)17/h4-9,14,16H,10-13H2,1-3H3
• InChIKey: YDBKUKUVUNRPRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-[3-(propan-2-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: 4-[5-isopropyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-(3-isopropyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)-1-(2-methoxyethyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5321553
• LogD (pH = 7.4): 2.5344272
• Log P: 2.5344563
• 摩尔折射率: 107.4219 cm^3
• 极化性: 42.64928 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.52
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6