methyl 2-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

• ChemBase编号: 695714
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(=O)n(ccc2c1cc(C(=O)OC)cc2)Cc1nn(cc1)CC
• Canonical SMILES: COC(=O)c1ccc2c(c1)c(=O)n(cc2)Cc1ccn(n1)CC
• InChI: InChI=1S/C17H17N3O3/c1-3-20-9-7-14(18-20)11-19-8-6-12-4-5-13(17(22)23-2)10-15(12)16(19)21/h4-10H,3,11H2,1-2H3
• InChIKey: SPOUISGKIIIJCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate
• IUPAC传统名: methyl 2-[(1-ethylpyrazol-3-yl)methyl]-1-oxoisoquinoline-7-carboxylate
• 别名: methyl 2-[(1-ethyl-1H-pyrazol-3-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-7-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.141957
• LogD (pH = 7.4): 2.1419952
• Log P: 2.1419957
• 摩尔折射率: 98.1002 cm^3
• 极化性: 32.22609 Å^3
• 极化表面积: 64.43 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: 2.07
• LOG S: -3.24
• 极化表面积: 66.12 Å^2
• 可自由旋转的化学键: 5