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

• ChemBase编号: 598440
• 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)c1cc(c(cc1)OC)C)CCCN(C2)CC(C)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)13-24-8-5-9-25-19(14-24)11-18(23-25)12-22-21(26)17-6-7-20(27-4)16(3)10-17/h6-7,10-11,15H,5,8-9,12-14H2,1-4H3,(H,22,26)
• InChIKey: FAHDBAUUGKIUPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.958763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23356529
• LogD (pH = 7.4): 1.5198343
• Log P: 2.6312532
• 摩尔折射率: 119.5921 cm^3
• 极化性: 41.128986 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: 2.9
• LOG S: -4.38
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6