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

• ChemBase编号: 467590
• 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)c1c(cc(cc1)OC)O)CCCN(C2)CC(C)C
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C20H28N4O3/c1-14(2)12-23-7-4-8-24-16(13-23)9-15(22-24)11-21-20(26)18-6-5-17(27-3)10-19(18)25/h5-6,9-10,14,25H,4,7-8,11-13H2,1-3H3,(H,21,26)
• InChIKey: XDDGVVBNOBUSOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methoxy-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-4-methoxy-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]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 7.950575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3652199
• LogD (pH = 7.4): 1.321582
• Log P: 1.6584626
• 摩尔折射率: 116.5318 cm^3
• 极化性: 39.980953 Å^3
• 极化表面积: 79.62 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: 5
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.8
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6