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

• ChemBase编号: 381577
• 分子式: C26H25F2N5O2
• 平均质量: 477.5058064
• 单一同位素质量: 477.19763151
• SMILES: n12c(nnc1CCN(Cc1c3c(c(cc1)OC)cccc3)CC2)CNC(=O)c1c(F)cccc1F
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCc2n(CC1)c(nn2)CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C26H25F2N5O2/c1-35-22-10-9-17(18-5-2-3-6-19(18)22)16-32-12-11-23-30-31-24(33(23)14-13-32)15-29-26(34)25-20(27)7-4-8-21(25)28/h2-10H,11-16H2,1H3,(H,29,34)
• InChIKey: SSOIDLFLAIEZSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.569911
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53770566
• LogD (pH = 7.4): 2.2885416
• Log P: 2.9116895
• 摩尔折射率: 130.5993 cm^3
• 极化性: 49.315247 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -5.69
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5