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

• ChemBase编号: 792241
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)c1cc(c(cc1)O)OC)CC2
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-29-19-15-17(8-9-18(19)27)22(28)25-12-11-21-24-23-20(26(21)14-13-25)10-7-16-5-3-2-4-6-16/h2-6,8-9,15,27H,7,10-14H2,1H3
• InChIKey: LCIBZODSJXPZDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.944918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2191703
• LogD (pH = 7.4): 2.2077284
• Log P: 2.2198565
• 摩尔折射率: 111.8752 cm^3
• 极化性: 41.580746 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.62
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5