7-methyl-4-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2H-chromen-2-one

• ChemBase编号: 728405
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1(nc(nc1Cc1c2c(oc(=O)c1)cc(cc2)C)C(C)C)c1ncccc1
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2Cc1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C21H20N4O2/c1-13(2)21-23-19(25(24-21)18-6-4-5-9-22-18)11-15-12-20(26)27-17-10-14(3)7-8-16(15)17/h4-10,12-13H,11H2,1-3H3
• InChIKey: LLFZUFMGGGILCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-4-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-2H-chromen-2-one
• IUPAC传统名: 4-{[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}-7-methylchromen-2-one
• 别名: 4-[(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-7-methyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4550776
• LogD (pH = 7.4): 4.4551196
• Log P: 4.45512
• 摩尔折射率: 104.5114 cm^3
• 极化性: 38.968105 Å^3
• 极化表面积: 69.9 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: 0
• Log P: 3.54
• LOG S: -4.85
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 4