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

• ChemBase编号: 448994
• 分子式: C25H27F2N5O2
• 平均质量: 467.5109864
• 单一同位素质量: 467.21328157
• SMILES: c1(n2c(nn1)CCN(CC2)C/C=C/c1c(OC)cccc1)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: COc1ccccc1/C=C/CN1CCn2c(CC1)nnc2C(NC(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C25H27F2N5O2/c1-17(28-25(33)20-16-19(26)9-10-21(20)27)24-30-29-23-11-13-31(14-15-32(23)24)12-5-7-18-6-3-4-8-22(18)34-2/h3-10,16-17H,11-15H2,1-2H3,(H,28,33)/b7-5+
• InChIKey: IYSFOFNUKKUJJH-FNORWQNLSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-difluoro-N-(1-{7-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-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-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-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-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-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: 12.596985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4261037
• LogD (pH = 7.4): 2.8991687
• Log P: 3.1008928
• 摩尔折射率: 128.9616 cm^3
• 极化性: 47.212322 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: 2.27
• LOG S: -5.92
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6