6-methyl-1-{2-[3-(propan-2-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 463033
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(nc(nc1CCn1c(=O)cccc1C)C(C)C)c1c2ncccc2ccc1
• Canonical SMILES: CC(c1nc(n(n1)c1cccc2c1nccc2)CCn1c(C)cccc1=O)C
• InChI: InChI=1S/C22H23N5O/c1-15(2)22-24-19(12-14-26-16(3)7-4-11-20(26)28)27(25-22)18-10-5-8-17-9-6-13-23-21(17)18/h4-11,13,15H,12,14H2,1-3H3
• InChIKey: ISMLUZDQVPBCIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{2-[3-(propan-2-yl)-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[5-isopropyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]ethyl}-6-methylpyridin-2-one
• 别名: 1-[2-(3-isopropyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)ethyl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8824596
• LogD (pH = 7.4): 3.8847404
• Log P: 3.8847694
• 摩尔折射率: 112.683 cm^3
• 极化性: 43.346313 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.46
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5