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

• ChemBase编号: 841519
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(n(cnn1)C(C)C)Cn1c(=O)c2c(cc1)c(c(cc2)OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)Cc1nncn1C(C)C
• InChI: InChI=1S/C17H20N4O3/c1-11(2)21-10-18-19-15(21)9-20-8-7-12-13(17(20)22)5-6-14(23-3)16(12)24-4/h5-8,10-11H,9H2,1-4H3
• InChIKey: GQWDQUHDLXQHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-5,6-dimethoxyisoquinolin-1-one
• 别名: 2-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-5,6-dimethoxyisoquinolin-1(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9482287
• LogD (pH = 7.4): 0.9483388
• Log P: 0.9483402
• 摩尔折射率: 92.4336 cm^3
• 极化性: 33.82635 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.46
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 5