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

• ChemBase编号: 823160
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1c(c(F)ccc1)OC)CC2
• Canonical SMILES: COc1c(F)cccc1C(=O)N1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C22H23FN4O2/c1-29-21-17(8-5-9-18(21)23)22(28)26-13-12-20-25-24-19(27(20)15-14-26)11-10-16-6-3-2-4-7-16/h2-9H,10-15H2,1H3
• InChIKey: KLGAGNOUOACPDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-fluoro-2-methoxybenzoyl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(3-fluoro-2-methoxybenzoyl)-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(3-fluoro-2-methoxybenzoyl)-3-(2-phenylethyl)-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): 2.6655924
• LogD (pH = 7.4): 2.6661172
• Log P: 2.6661239
• 摩尔折射率: 110.1107 cm^3
• 极化性: 40.64846 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.32
• LOG S: -4.06
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5