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

• ChemBase编号: 682822
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1c(c(c(cc1)C)F)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C20H27FN4O2/c1-14-5-6-16(15(2)20(14)21)11-24-7-4-8-25-18(12-24)9-17(23-25)10-22-19(26)13-27-3/h5-6,9H,4,7-8,10-13H2,1-3H3,(H,22,26)
• InChIKey: CSIBPFKJMQYEHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(3-fluoro-2,4-dimethylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• IUPAC传统名: N-({5-[(3-fluoro-2,4-dimethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide
• 别名: N-{[5-(3-fluoro-2,4-dimethylbenzyl)-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: 13.0150795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2489989E-4
• LogD (pH = 7.4): 1.5948147
• Log P: 1.8969218
• 摩尔折射率: 115.0378 cm^3
• 极化性: 39.124218 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: 0.89
• LOG S: -2.69
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6