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

• ChemBase编号: 631335
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(nn2c(c1)CN(C(=O)c1cnc(cc1)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H19N5O2/c1-14-7-8-15(12-21-14)20(27)24-9-10-25-17(13-24)11-18(23-25)19(26)22-16-5-3-2-4-6-16/h2-8,11-12H,9-10,13H2,1H3,(H,22,26)
• InChIKey: NPEDHEFIMKXYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-methylpyridine-3-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(6-methylpyridine-3-carbonyl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(6-methylpyridin-3-yl)carbonyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.548348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5349408
• LogD (pH = 7.4): 1.5631055
• Log P: 1.5634805
• 摩尔折射率: 113.9504 cm^3
• 极化性: 37.855568 Å^3
• 极化表面积: 80.12 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: 1
• Log P: -0.53
• LOG S: -2.69
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3