2-hydroxy-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: 664437
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12n(nc(c1)CNC(=O)c1c(c(ccc1)C)O)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1cccc(c1O)C)C
• InChI: InChI=1S/C20H28N4O2/c1-14(2)12-23-8-5-9-24-17(13-23)10-16(22-24)11-21-20(26)18-7-4-6-15(3)19(18)25/h4,6-7,10,14,25H,5,8-9,11-13H2,1-3H3,(H,21,26)
• InChIKey: LZTRDDNKSMDGJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.824477
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28163794
• LogD (pH = 7.4): 2.01016
• Log P: 2.4724095
• 摩尔折射率: 115.1098 cm^3
• 极化性: 39.219128 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -3.84
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5