5-(6-aminopyridine-3-carbonyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 616749
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(nn2c(c1)CN(C(=O)c1cnc(cc1)N)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H20N6O2/c21-18-8-7-14(12-22-18)20(28)25-9-4-10-26-16(13-25)11-17(24-26)19(27)23-15-5-2-1-3-6-15/h1-3,5-8,11-12H,4,9-10,13H2,(H2,21,22)(H,23,27)
• InChIKey: APKKQYRELBFSAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-aminopyridine-3-carbonyl)-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-(6-aminopyridine-3-carbonyl)-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-[(6-aminopyridin-3-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: 12.552849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0734849
• LogD (pH = 7.4): 1.2546707
• Log P: 1.2576016
• 摩尔折射率: 119.2382 cm^3
• 极化性: 39.08042 Å^3
• 极化表面积: 106.14 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: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.65
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 3