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

• ChemBase编号: 752372
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H28N4O2/c1-16(27)18-8-6-17(7-9-18)14-25-10-3-11-26-21(15-25)12-20(24-26)13-23-22(28)19-4-2-5-19/h6-9,12,19H,2-5,10-11,13-15H2,1H3,(H,23,28)
• InChIKey: LFVKLOHIVKPGPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(4-acetylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(4-acetylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(4-acetylbenzyl)-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: 14.060637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47417703
• LogD (pH = 7.4): 1.6071697
• Log P: 1.683511
• 摩尔折射率: 120.6886 cm^3
• 极化性: 41.909046 Å^3
• 极化表面积: 67.23 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: 0.44
• LOG S: -2.35
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6