N-(1-{7-[(2,4-dimethylphenyl)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: 329189
• 分子式: C24H27F2N5O
• 平均质量: 439.5008864
• 单一同位素质量: 439.21836695
• SMILES: c1(n2c(nn1)CCN(Cc1c(cc(cc1)C)C)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCn2c(CC1)nnc2C(NC(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C24H27F2N5O/c1-15-4-5-18(16(2)12-15)14-30-9-8-22-28-29-23(31(22)11-10-30)17(3)27-24(32)20-13-19(25)6-7-21(20)26/h4-7,12-13,17H,8-11,14H2,1-3H3,(H,27,32)
• InChIKey: XQSJAJZELPKLMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)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-(2,4-dimethylbenzyl)-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: 12.596994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2257984
• LogD (pH = 7.4): 2.9880247
• Log P: 3.675491
• 摩尔折射率: 122.2622 cm^3
• 极化性: 44.69415 Å^3
• 极化表面积: 63.05 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: 2.68
• LOG S: -5.88
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5