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

• ChemBase编号: 325250
• 分子式: C25H27F2N5O2
• 平均质量: 467.5109864
• 单一同位素质量: 467.21328157
• SMILES: c1(n2c(nn1)CCN(Cc1c(OCC=C)cccc1)CC2)C(NC(=O)c1c(ccc(c1)F)F)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C25H27F2N5O2/c1-3-14-34-22-7-5-4-6-18(22)16-31-11-10-23-29-30-24(32(23)13-12-31)17(2)28-25(33)20-15-19(26)8-9-21(20)27/h3-9,15,17H,1,10-14,16H2,2H3,(H,28,33)
• InChIKey: RUMDTQDBESATBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-difluoro-N-[1-(7-{[2-(prop-2-en-1-yloxy)phenyl]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-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide
• 别名: N-(1-{7-[2-(allyloxy)benzyl]-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: 12.596989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0467998
• LogD (pH = 7.4): 2.7504227
• Log P: 3.2222269
• 摩尔折射率: 127.8057 cm^3
• 极化性: 47.13726 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.9
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8