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

• ChemBase编号: 539817
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(C(=O)OC)cc1)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCn2c(CC1)nnc2c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c1-27-21(26)18-9-7-16(8-10-18)15-24-12-11-19-22-23-20(25(19)14-13-24)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3
• InChIKey: IOCDFDYSVYMQKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4814313
• LogD (pH = 7.4): 2.2462652
• Log P: 2.9507716
• 摩尔折射率: 116.4653 cm^3
• 极化性: 40.388092 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.66
• LOG S: -3.74
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4