3-[3-(2-methoxyethyl)-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-1-one

• ChemBase编号: 366263
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(n(nc(n1)CCOC)c1ccc(cc1)C)C1NC(=O)c2c(C1)cccc2
• Canonical SMILES: COCCc1nn(c(n1)C1NC(=O)c2c(C1)cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C21H22N4O2/c1-14-7-9-16(10-8-14)25-20(23-19(24-25)11-12-27-2)18-13-15-5-3-4-6-17(15)21(26)22-18/h3-10,18H,11-13H2,1-2H3,(H,22,26)
• InChIKey: UHCYBBXSFASZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyethyl)-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydroisoquinolin-1-one
• IUPAC传统名: 3-[5-(2-methoxyethyl)-2-(4-methylphenyl)-1,2,4-triazol-3-yl]-3,4-dihydro-2H-isoquinolin-1-one
• 别名: 3-[3-(2-methoxyethyl)-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydroisoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 12.300926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4098256
• LogD (pH = 7.4): 3.4098299
• Log P: 3.4098349
• 摩尔折射率: 105.3818 cm^3
• 极化性: 39.79546 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.6
• LOG S: -4.06
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5