2-ethoxy-4-({3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)phenol

• ChemBase编号: 592234
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n12c(nnc1CCN(Cc1cc(c(cc1)O)OCC)CC2)c1ccccc1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-2-27-19-14-16(8-9-18(19)26)15-24-11-10-20-22-23-21(25(20)13-12-24)17-6-4-3-5-7-17/h3-9,14,26H,2,10-13,15H2,1H3
• InChIKey: FAQKQIVFLSXOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-4-({3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)phenol
• IUPAC传统名: 2-ethoxy-4-({3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)phenol
• 别名: 2-ethoxy-4-[(3-phenyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.920505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48111266
• LogD (pH = 7.4): 2.228618
• Log P: 2.842866
• 摩尔折射率: 117.6327 cm^3
• 极化性: 40.935387 Å^3
• 极化表面积: 63.41 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: 6
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.02
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3