N-(1-{7-[(3,4-dimethoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2,5-difluorobenzamide

• ChemBase编号: 371354
• 分子式: C24H27F2N5O3
• 平均质量: 471.4996864
• 单一同位素质量: 471.20819619
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)OC)OC)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C24H27F2N5O3/c1-15(27-24(32)18-13-17(25)5-6-19(18)26)23-29-28-22-8-9-30(10-11-31(22)23)14-16-4-7-20(33-2)21(12-16)34-3/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,27,32)
• InChIKey: CLOPMQBBROARKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.596991
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.013747032
• LogD (pH = 7.4): 1.7541634
• Log P: 2.3333058
• 摩尔折射率: 125.1062 cm^3
• 极化性: 46.271717 Å^3
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.79
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5