5,8-difluoro-2-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 610017
• 分子式: C18H16F2N4
• 平均质量: 326.3432464
• 单一同位素质量: 326.13430297
• SMILES: n1n(cc(n1)CN1Cc2c(CC1)c(ccc2F)F)c1ccccc1
• Canonical SMILES: Fc1ccc(c2c1CN(CC2)Cc1nnn(c1)c1ccccc1)F
• InChI: InChI=1S/C18H16F2N4/c19-17-6-7-18(20)16-12-23(9-8-15(16)17)10-13-11-24(22-21-13)14-4-2-1-3-5-14/h1-7,11H,8-10,12H2
• InChIKey: VPUPFOAOMSMXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-difluoro-2-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 5,8-difluoro-2-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
• 别名: 5,8-difluoro-2-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-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): 2.2856941
• LogD (pH = 7.4): 3.6179414
• Log P: 3.7508225
• 摩尔折射率: 89.1522 cm^3
• 极化性: 33.517696 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.35
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3