methyl 2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 488619
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(nc(nn1C)C)Cn1c(=O)c2cc(C(=O)OC)ccc2cc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)Cc1nc(nn1C)C
• InChI: InChI=1S/C16H16N4O3/c1-10-17-14(19(2)18-10)9-20-7-6-11-4-5-12(16(22)23-3)8-13(11)15(20)21/h4-8H,9H2,1-3H3
• InChIKey: ZSBHORRPLNCFKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-[(dimethyl-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8963199
• LogD (pH = 7.4): 1.8967111
• Log P: 1.8967161
• 摩尔折射率: 96.9993 cm^3
• 极化性: 31.296251 Å^3
• 极化表面积: 77.32 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: 1.42
• LOG S: -2.69
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 4