2-(4-hydroxyphenyl)-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: 600913
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)Cc1ccc(cc1)O)CC2
• Canonical SMILES: Oc1ccc(cc1)CC(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c27-19-9-6-18(7-10-19)16-22(28)25-13-12-21-24-23-20(26(21)15-14-25)11-8-17-4-2-1-3-5-17/h1-7,9-10,27H,8,11-16H2
• InChIKey: MHWJMUZOPZECCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxyphenyl)-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-hydroxyphenyl)-1-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
• 别名: 4-{2-oxo-2-[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.497339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3571184
• LogD (pH = 7.4): 2.3542495
• Log P: 2.3576932
• 摩尔折射率: 109.4634 cm^3
• 极化性: 41.10849 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: 2.11
• LOG S: -3.17
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5