N-phenyl-5-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 822840
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(nn2c(c1)CN(C(=O)C(n1ncnc1)C)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(C(n1cncn1)C)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H21N7O2/c1-14(26-13-20-12-21-26)19(28)24-8-5-9-25-16(11-24)10-17(23-25)18(27)22-15-6-3-2-4-7-15/h2-4,6-7,10,12-14H,5,8-9,11H2,1H3,(H,22,27)
• InChIKey: MJOAAATUJLEJOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.552902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8400555
• LogD (pH = 7.4): 0.8402422
• Log P: 0.8402475
• 摩尔折射率: 127.781 cm^3
• 极化性: 38.68693 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.5
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 4