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

• ChemBase编号: 795539
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1c(cc(cc1)OC)C
• Canonical SMILES: COCC(=O)NCc1cc2n(n1)CCCN(C2)Cc1ccc(cc1C)OC
• InChI: InChI=1S/C20H28N4O3/c1-15-9-19(27-3)6-5-16(15)12-23-7-4-8-24-18(13-23)10-17(22-24)11-21-20(25)14-26-2/h5-6,9-10H,4,7-8,11-14H2,1-3H3,(H,21,25)
• InChIKey: VLNBTOGMOSJYOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({5-[(4-methoxy-2-methylphenyl)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-methylphenyl)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-methylbenzyl)-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: 13.069451
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.89790374
• LogD (pH = 7.4): 0.73507136
• Log P: 1.0831271
• 摩尔折射率: 116.2434 cm^3
• 极化性: 40.202374 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: 0.3
• LOG S: -3.48
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7