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

• ChemBase编号: 326370
• 分子式: C23H25F2N5O
• 平均质量: 425.4743064
• 单一同位素质量: 425.20271689
• SMILES: c1(n2c(nn1)CCN(Cc1cc(ccc1)C)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: Cc1cccc(c1)CN1CCn2c(CC1)nnc2C(NC(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C23H25F2N5O/c1-15-4-3-5-17(12-15)14-29-9-8-21-27-28-22(30(21)11-10-29)16(2)26-23(31)19-13-18(24)6-7-20(19)25/h3-7,12-13,16H,8-11,14H2,1-2H3,(H,26,31)
• InChIKey: IEFVMUWWAFLYNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.596995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6800401
• LogD (pH = 7.4): 2.4460113
• Log P: 3.1620698
• 摩尔折射率: 117.221 cm^3
• 极化性: 42.935757 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: 2.24
• LOG S: -5.64
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5