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

• ChemBase编号: 864106
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n12c(nnc1CCc1ccccc1)CCN(Cc1c(cc(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-28-19-9-8-18(20(27)15-19)16-25-12-11-22-24-23-21(26(22)14-13-25)10-7-17-5-3-2-4-6-17/h2-6,8-9,15,27H,7,10-14,16H2,1H3
• InChIKey: UTRSIPYEKSQUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol
• IUPAC传统名: 5-methoxy-2-{[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol
• 别名: 5-methoxy-2-{[3-(2-phenylethyl)-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: 8.074628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.023175541
• LogD (pH = 7.4): 1.7354856
• Log P: 2.2114725
• 摩尔折射率: 111.5461 cm^3
• 极化性: 41.944035 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.9
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5