7-[(2-fluoro-4-methoxyphenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase编号: 543777
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n12c(nnc1CCN(Cc1c(cc(cc1)OC)F)CC2)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C20H21FN4O/c1-26-17-8-7-16(18(21)13-17)14-24-10-9-19-22-23-20(25(19)12-11-24)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
• InChIKey: KUXDSXXOZQQVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-4-methoxyphenyl)methyl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-[(2-fluoro-4-methoxyphenyl)methyl]-3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2-fluoro-4-methoxybenzyl)-3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6410262
• LogD (pH = 7.4): 2.3755076
• Log P: 2.9323254
• 摩尔折射率: 111.1196 cm^3
• 极化性: 38.13364 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.27
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3