2-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 477132
• 分子式: C21H21FN4O3
• 平均质量: 396.4148432
• 单一同位素质量: 396.15976877
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C21H21FN4O3/c1-28-19-9-14-7-8-25(11-16(14)10-20(19)29-2)21(27)18-13-26(24-23-18)12-15-5-3-4-6-17(15)22/h3-6,9-10,13H,7-8,11-12H2,1-2H3
• InChIKey: PNQCTQCOTYOWLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0202668
• LogD (pH = 7.4): 3.020267
• Log P: 3.020267
• 摩尔折射率: 117.4958 cm^3
• 极化性: 39.595978 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: 6
• 质子供体: 0
• Log P: 2.43
• LOG S: -4.09
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3