N-({5-[(2,3-difluoro-4-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide

• ChemBase编号: 489990
• 分子式: C19H24F2N4O2
• 平均质量: 378.4162664
• 单一同位素质量: 378.18673247
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1c(c(c(cc1)C)F)F
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C19H24F2N4O2/c1-13-4-5-14(19(21)18(13)20)10-24-6-3-7-25-16(11-24)8-15(23-25)9-22-17(26)12-27-2/h4-5,8H,3,6-7,9-12H2,1-2H3,(H,22,26)
• InChIKey: UVHFDTAEBCQBFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2,3-difluoro-4-methylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({5-[(2,3-difluoro-4-methylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• 别名: N-{[5-(2,3-difluoro-4-methylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.610134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1977051
• LogD (pH = 7.4): 1.3048373
• Log P: 1.5262023
• 摩尔折射率: 110.213 cm^3
• 极化性: 37.08927 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.29
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6