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

• ChemBase编号: 507282
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: c1(nn2c(c1)CN(C(=O)c1ncc(nc1)O)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H18N6O3/c26-17-11-20-16(10-21-17)19(28)24-7-4-8-25-14(12-24)9-15(23-25)18(27)22-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2,(H,21,26)(H,22,27)
• InChIKey: SZAWYUJQPMFAPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.690539
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9511121
• LogD (pH = 7.4): 0.948954
• Log P: 0.95114017
• 摩尔折射率: 113.9898 cm^3
• 极化性: 37.708084 Å^3
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.61
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 3