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

• ChemBase编号: 374056
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(nc(nc1CCn1c(=O)cccc1C)C(C)C)c1c(cncc1)C
• Canonical SMILES: CC(c1nc(n(n1)c1ccncc1C)CCn1c(C)cccc1=O)C
• InChI: InChI=1S/C19H23N5O/c1-13(2)19-21-17(9-11-23-15(4)6-5-7-18(23)25)24(22-19)16-8-10-20-12-14(16)3/h5-8,10,12-13H,9,11H2,1-4H3
• InChIKey: OWEWHCNQOLXULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{2-[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]ethyl}-6-methylpyridin-2-one
• 别名: 1-{2-[3-isopropyl-1-(3-methylpyridin-4-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): 2.0034318
• LogD (pH = 7.4): 2.5493228
• Log P: 2.9965935
• 摩尔折射率: 101.646 cm^3
• 极化性: 37.55945 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: 2.14
• LOG S: -3.49
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5