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

• ChemBase编号: 849596
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n12c(nnc1CCN(Cc1c(O)cccc1)CC2)Cc1ccccc1
• Canonical SMILES: Oc1ccccc1CN1CCc2n(CC1)c(nn2)Cc1ccccc1
• InChI: InChI=1S/C20H22N4O/c25-18-9-5-4-8-17(18)15-23-11-10-19-21-22-20(24(19)13-12-23)14-16-6-2-1-3-7-16/h1-9,25H,10-15H2
• InChIKey: NRSUZDPJYSJZJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)phenol
• IUPAC传统名: 2-({3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}methyl)phenol
• 别名: 2-[(3-benzyl-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: 8.211834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5002908
• LogD (pH = 7.4): 1.1372982
• Log P: 1.8060242
• 摩尔折射率: 100.4819 cm^3
• 极化性: 37.664043 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.24
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4