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

• ChemBase编号: 470611
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COCC(=O)NCc1cc2n(n1)CCCN(C2)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C21H30N4O3/c1-15-16(2)20(28-4)7-6-17(15)12-24-8-5-9-25-19(13-24)10-18(23-25)11-22-21(26)14-27-3/h6-7,10H,5,8-9,11-14H2,1-4H3,(H,22,26)
• InChIKey: FFGPLHJUVNLKDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.088713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34929955
• LogD (pH = 7.4): 1.2682918
• Log P: 1.5965486
• 摩尔折射率: 121.2846 cm^3
• 极化性: 41.965885 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: 0.76
• LOG S: -2.67
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7