5-methyl-N-(4-phenylbutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 648713
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCCCc1ccccc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCCCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-22-12-7-13-23-17(15-22)14-18(21-23)19(24)20-11-6-5-10-16-8-3-2-4-9-16/h2-4,8-9,14H,5-7,10-13,15H2,1H3,(H,20,24)
• InChIKey: HCJLVQZBIVWPMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(4-phenylbutyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-(4-phenylbutyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-methyl-N-(4-phenylbutyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.065482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98351467
• LogD (pH = 7.4): 2.3616595
• Log P: 2.513377
• 摩尔折射率: 108.4507 cm^3
• 极化性: 36.784863 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.59
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6