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

• ChemBase编号: 363118
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CN1CCCn2c(C1)cc(n2)CNC(=O)C1CCC1)(C)C)C
• InChI: InChI=1S/C20H35N5O/c1-20(2,14-23(3)4)15-24-9-6-10-25-18(13-24)11-17(22-25)12-21-19(26)16-7-5-8-16/h11,16H,5-10,12-15H2,1-4H3,(H,21,26)
• InChIKey: GIBFJEVLXKLGIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[3-(dimethylamino)-2,2-dimethylpropyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• IUPAC传统名: N-({5-[3-(dimethylamino)-2,2-dimethylpropyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
• 别名: N-({5-[3-(dimethylamino)-2,2-dimethylpropyl]-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: 14.371987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1785672
• LogD (pH = 7.4): -0.9431283
• Log P: 1.4516698
• 摩尔折射率: 117.317 cm^3
• 极化性: 41.1599 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.39
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7