5-methyl-N-[4-(pyridin-2-yl)butyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 751259
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCCCCc1ncccc1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C17H23N5O/c1-21-10-11-22-15(13-21)12-16(20-22)17(23)19-9-5-3-7-14-6-2-4-8-18-14/h2,4,6,8,12H,3,5,7,9-11,13H2,1H3,(H,19,23)
• InChIKey: NYCMYRQLBQOQFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[4-(pyridin-2-yl)butyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[4-(pyridin-2-yl)butyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-methyl-N-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.063433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2886696
• LogD (pH = 7.4): 1.0919172
• Log P: 1.1096607
• 摩尔折射率: 101.0046 cm^3
• 极化性: 34.046547 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -0.94
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6