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

• ChemBase编号: 330673
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)Cc1cc(c(cc1)C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H30N4O/c1-16-7-8-18(11-17(16)2)14-25-9-4-10-26-21(15-25)12-20(24-26)13-23-22(27)19-5-3-6-19/h7-8,11-12,19H,3-6,9-10,13-15H2,1-2H3,(H,23,27)
• InChIKey: QGCXQDJFMDPDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(3,4-dimethylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[(3,4-dimethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-{[5-(3,4-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: 14.2357645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1434616
• LogD (pH = 7.4): 2.7881987
• Log P: 3.1527064
• 摩尔折射率: 120.3682 cm^3
• 极化性: 41.707184 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.51
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5