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

• ChemBase编号: 334776
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(nn2c(c1)CN(C(=O)c1cnc(cc1)N)CC2)C(=O)NC1CC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C16H18N6O2/c17-14-4-1-10(8-18-14)16(24)21-5-6-22-12(9-21)7-13(20-22)15(23)19-11-2-3-11/h1,4,7-8,11H,2-3,5-6,9H2,(H2,17,18)(H,19,23)
• InChIKey: ZBTXCQDLQKIXDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.166532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5383173
• LogD (pH = 7.4): -0.35728684
• Log P: -0.35436204
• 摩尔折射率: 100.0256 cm^3
• 极化性: 32.311604 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: -0.59
• LOG S: -2.39
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 3