4-{[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: 587856
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n12c(nnc1CCc1ccccc1)CCN(CC2)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O/c26-19-9-6-18(7-10-19)16-24-13-12-21-23-22-20(25(21)15-14-24)11-8-17-4-2-1-3-5-17/h1-7,9-10,26H,8,11-16H2
• InChIKey: GHEUXGXUNQKYDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[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: 4-{[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol
• 别名: 4-{[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: 9.506368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.525397
• LogD (pH = 7.4): 2.290328
• Log P: 2.8540533
• 摩尔折射率: 105.0829 cm^3
• 极化性: 39.43239 Å^3
• 极化表面积: 54.18 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: 2.14
• LOG S: -4.13
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5