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

• ChemBase编号: 729022
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1c(c(ccc1F)C)F)CC2
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCn2c(CC1)nnc2CCc1ccccc1)F)C
• InChI: InChI=1S/C22H22F2N4O/c1-15-7-9-17(23)20(21(15)24)22(29)27-12-11-19-26-25-18(28(19)14-13-27)10-8-16-5-3-2-4-6-16/h2-7,9H,8,10-14H2,1H3
• InChIKey: MMFMPKINRNQYJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,6-difluoro-3-methylbenzoyl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC传统名: 7-(2,6-difluoro-3-methylbenzoyl)-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• 别名: 7-(2,6-difluoro-3-methylbenzoyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.479387
• LogD (pH = 7.4): 3.4799118
• Log P: 3.4799185
• 摩尔折射率: 108.9051 cm^3
• 极化性: 39.58389 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.46
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4