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

• ChemBase编号: 700770
• 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)Cc1cc(O)ccc1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)Cc1cccc(c1)O)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)13-23-7-4-8-24-18(14-23)11-17(22-24)12-21-20(26)10-16-5-3-6-19(25)9-16/h3,5-6,9,11,15,25H,4,7-8,10,12-14H2,1-2H3,(H,21,26)
• InChIKey: CTVFMJKHDHLKKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}acetamide
• 别名: 2-(3-hydroxyphenyl)-N-[(5-isobutyl-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: 9.483274
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9114192
• LogD (pH = 7.4): 0.8384892
• Log P: 1.7055867
• 摩尔折射率: 114.12 cm^3
• 极化性: 39.508286 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 0.95
• LOG S: -2.03
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6