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

• ChemBase编号: 628673
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1(c(nc(n1)C(C)C)CC1NC(=O)c2c1cccc2)c1c(cncc1)C
• Canonical SMILES: CC(c1nc(n(n1)c1ccncc1C)CC1NC(=O)c2c1cccc2)C
• InChI: InChI=1S/C20H21N5O/c1-12(2)19-23-18(25(24-19)17-8-9-21-11-13(17)3)10-16-14-6-4-5-7-15(14)20(26)22-16/h4-9,11-12,16H,10H2,1-3H3,(H,22,26)
• InChIKey: SGVVROAGDKAHLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(3-methylpyridin-4-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{[5-isopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{[3-isopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.338152
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2098584
• LogD (pH = 7.4): 2.7562943
• Log P: 3.2029681
• 摩尔折射率: 101.1428 cm^3
• 极化性: 38.204777 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.92
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4