N-(1-{7-[(2,6-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: 371082
• 分子式: C22H25F2N5O2
• 平均质量: 429.4630064
• 单一同位素质量: 429.19763151
• SMILES: c1(n2c(nn1)CCN(Cc1c(F)cccc1F)CC2)C(NC(=O)c1cocc1)C(C)C
• Canonical SMILES: O=C(c1ccoc1)NC(c1nnc2n1CCN(CC2)Cc1c(F)cccc1F)C(C)C
• InChI: InChI=1S/C22H25F2N5O2/c1-14(2)20(25-22(30)15-7-11-31-13-15)21-27-26-19-6-8-28(9-10-29(19)21)12-16-17(23)4-3-5-18(16)24/h3-5,7,11,13-14,20H,6,8-10,12H2,1-2H3,(H,25,30)
• InChIKey: DNMXICDXTMKNSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[(2,6-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-[(2,6-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-(2,6-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): 0.5361902
• LogD (pH = 7.4): 2.2289102
• Log P: 2.6763892
• 摩尔折射率: 113.6888 cm^3
• 极化性: 41.793285 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: 1.98
• LOG S: -4.06
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5