2-(4-fluorophenyl)-2-hydroxy-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one

• ChemBase编号: 603354
• 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)C(c1ccc(cc1)F)O)CC2
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1)O
• InChI: InChI=1S/C22H23FN4O2/c23-18-9-7-17(8-10-18)21(28)22(29)26-13-12-20-25-24-19(27(20)15-14-26)11-6-16-4-2-1-3-5-16/h1-5,7-10,21,28H,6,11-15H2
• InChIKey: GONKDINNCFJHBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-1-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
• 别名: 1-(4-fluorophenyl)-2-oxo-2-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanol

理论计算性质

JChem

• Acid pKa: 12.41398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0882707
• LogD (pH = 7.4): 2.0887911
• Log P: 2.088802
• 摩尔折射率: 109.0371 cm^3
• 极化性: 40.797543 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 2.28
• LOG S: -4.02
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5