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

• ChemBase编号: 589155
• 分子式: C19H24F2N4O3
• 平均质量: 394.4156664
• 单一同位素质量: 394.18164709
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(Cc1c(c(ccc1OC)F)F)C2
• Canonical SMILES: COCC(=O)NCc1cc2n(n1)CCCN(C2)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C19H24F2N4O3/c1-27-12-18(26)22-9-13-8-14-10-24(6-3-7-25(14)23-13)11-15-17(28-2)5-4-16(20)19(15)21/h4-5,8H,3,6-7,9-12H2,1-2H3,(H,22,26)
• InChIKey: NBVQSYLBMCRJAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(2,3-difluoro-6-methoxyphenyl)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-6-methoxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• 别名: N-{[5-(2,3-difluoro-6-methoxybenzyl)-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: 12.372779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39721018
• LogD (pH = 7.4): 0.8449936
• Log P: 0.8551097
• 摩尔折射率: 111.635 cm^3
• 极化性: 37.886482 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.36
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7