5-(5-cyanopyridin-2-yl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 693106
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nn2c(c1)CN(c1ncc(C#N)cc1)CCC2)C(=O)NCCN(C)C
• Canonical SMILES: N#Cc1ccc(nc1)N1CCCn2c(C1)cc(n2)C(=O)NCCN(C)C
• InChI: InChI=1S/C18H23N7O/c1-23(2)9-6-20-18(26)16-10-15-13-24(7-3-8-25(15)22-16)17-5-4-14(11-19)12-21-17/h4-5,10,12H,3,6-9,13H2,1-2H3,(H,20,26)
• InChIKey: UILRQCPWLKIQPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.046638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1344047
• LogD (pH = 7.4): -0.38542098
• Log P: 0.7537513
• 摩尔折射率: 112.2769 cm^3
• 极化性: 37.111286 Å^3
• 极化表面积: 90.08 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: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.69
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 5