N-cyclopropyl-5-[2-(pyridin-2-ylsulfanyl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 581850
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(nn2c(c1)CN(C(=O)CSc1ncccc1)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NC1CC1)CSc1ccccn1
• InChI: InChI=1S/C17H19N5O2S/c23-16(11-25-15-3-1-2-6-18-15)21-7-8-22-13(10-21)9-14(20-22)17(24)19-12-4-5-12/h1-3,6,9,12H,4-5,7-8,10-11H2,(H,19,24)
• InChIKey: DVEWJEWFJMLLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-[2-(pyridin-2-ylsulfanyl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-[2-(pyridin-2-ylsulfanyl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[(pyridin-2-ylthio)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6089994
• LogD (pH = 7.4): 0.6118115
• Log P: 0.6118476
• 摩尔折射率: 107.0601 cm^3
• 极化性: 36.25962 Å^3
• 极化表面积: 80.12 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.32
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5