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

• ChemBase编号: 328543
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1
• InChI: InChI=1S/C23H32N4O2/c1-16-11-22(29-3)17(2)10-19(16)14-26-8-5-9-27-21(15-26)12-20(25-27)13-24-23(28)18-6-4-7-18/h10-12,18H,4-9,13-15H2,1-3H3,(H,24,28)
• InChIKey: RANYBFLPWQTRKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(4-methoxy-2,5-dimethylbenzyl)-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: 14.078641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0495933
• LogD (pH = 7.4): 2.6670036
• Log P: 2.995035
• 摩尔折射率: 126.8314 cm^3
• 极化性: 44.2218 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: 1.83
• LOG S: -3.65
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6