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

• ChemBase编号: 574888
• 分子式: C19H16F2N4O
• 平均质量: 354.3533464
• 单一同位素质量: 354.12921759
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C19H16F2N4O/c20-16-6-3-7-17(21)15(16)11-25-12-18(22-23-25)19(26)24-9-8-13-4-1-2-5-14(13)10-24/h1-7,12H,8-11H2
• InChIKey: PCWICIYFBREHDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4783113
• LogD (pH = 7.4): 3.4783113
• Log P: 3.4783113
• 摩尔折射率: 104.7858 cm^3
• 极化性: 34.23984 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.51
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3