N-(1-{7-[(2-ethoxyphenyl)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: 432746
• 分子式: C24H27F2N5O2
• 平均质量: 455.5002864
• 单一同位素质量: 455.21328157
• SMILES: c1(n2c(nn1)CCN(Cc1c(OCC)cccc1)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: CCOc1ccccc1CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C24H27F2N5O2/c1-3-33-21-7-5-4-6-17(21)15-30-11-10-22-28-29-23(31(22)13-12-30)16(2)27-24(32)19-14-18(25)8-9-20(19)26/h4-9,14,16H,3,10-13,15H2,1-2H3,(H,27,32)
• InChIKey: YBDBVLNCOGLQCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2-ethoxyphenyl)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-[(2-ethoxyphenyl)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-(2-ethoxybenzyl)-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: 12.596989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69531363
• LogD (pH = 7.4): 2.391867
• Log P: 2.847785
• 摩尔折射率: 123.3916 cm^3
• 极化性: 45.553207 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.18
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5