N-({5-[(3-hydroxy-4-methoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide

• ChemBase编号: 555948
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C21H28N4O3/c1-28-20-7-6-15(10-19(20)26)13-24-8-3-9-25-18(14-24)11-17(23-25)12-22-21(27)16-4-2-5-16/h6-7,10-11,16,26H,2-5,8-9,12-14H2,1H3,(H,22,27)
• InChIKey: MOGMVFBDWSGAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(3-hydroxy-4-methoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(3-hydroxy-4-methoxyphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(3-hydroxy-4-methoxybenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.852227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37059963
• LogD (pH = 7.4): 1.570784
• Log P: 1.664627
• 摩尔折射率: 118.7299 cm^3
• 极化性: 41.3071 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: -0.04
• LOG S: -3.28
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6