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

• ChemBase编号: 494503
• 分子式: C22H25F2N5O2
• 平均质量: 429.4630064
• 单一同位素质量: 429.19763151
• SMILES: c1(n2c(nn1)CCN(Cc1cc(c(cc1)F)F)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1ccc(c(c1)F)F)NC(=O)c1cocc1)C
• InChI: InChI=1S/C22H25F2N5O2/c1-14(2)20(25-22(30)16-6-10-31-13-16)21-27-26-19-5-7-28(8-9-29(19)21)12-15-3-4-17(23)18(24)11-15/h3-4,6,10-11,13-14,20H,5,7-9,12H2,1-2H3,(H,25,30)
• InChIKey: DPPCKZDMLOPGIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(3,4-difluorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)furan-3-carboxamide
• IUPAC传统名: N-(1-{7-[(3,4-difluorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)furan-3-carboxamide
• 别名: N-{1-[7-(3,4-difluorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.993315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38933083
• LogD (pH = 7.4): 2.1226244
• Log P: 2.6763892
• 摩尔折射率: 113.6888 cm^3
• 极化性: 41.791477 Å^3
• 极化表面积: 76.19 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: 1.91
• LOG S: -4.41
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5