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

• ChemBase编号: 412245
• 分子式: C23H25F2N5O
• 平均质量: 425.4743064
• 单一同位素质量: 425.20271689
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(cc1)CC)CNC(=O)c1c(F)cccc1F
• Canonical SMILES: CCc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C23H25F2N5O/c1-2-16-6-8-17(9-7-16)15-29-11-10-20-27-28-21(30(20)13-12-29)14-26-23(31)22-18(24)4-3-5-19(22)25/h3-9H,2,10-15H2,1H3,(H,26,31)
• InChIKey: XIXOYEHZBGSDHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.569956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5141049
• LogD (pH = 7.4): 2.2838998
• Log P: 3.0378742
• 摩尔折射率: 117.3281 cm^3
• 极化性: 42.93617 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.53
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5