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

• ChemBase编号: 513434
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12n(nc(c1)CNC(=O)Cc1ccc(cc1)OC)CCCN(C2)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)14-24-9-4-10-25-19(15-24)12-18(23-25)13-22-21(26)11-17-5-7-20(27-3)8-6-17/h5-8,12,16H,4,9-11,13-15H2,1-3H3,(H,22,26)
• InChIKey: ROIWHTKGDXMSLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7668236
• LogD (pH = 7.4): 0.9865752
• Log P: 2.0979972
• 摩尔折射率: 118.6023 cm^3
• 极化性: 41.42166 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7