1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-(pyridin-2-yl)piperidin-4-ol

• ChemBase编号: 611568
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)N1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C18H23N5O2/c1-21-10-11-23-14(13-21)12-15(20-23)17(24)22-8-5-18(25,6-9-22)16-4-2-3-7-19-16/h2-4,7,12,25H,5-6,8-11,13H2,1H3
• InChIKey: SDYCPXMKFGFBGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-(pyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{5-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-(pyridin-2-yl)piperidin-4-ol
• 别名: 1-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]-4-pyridin-2-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.365715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6191718
• LogD (pH = 7.4): -0.10244139
• Log P: -0.09069911
• 摩尔折射率: 105.61 cm^3
• 极化性: 35.868176 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.46
• LOG S: -1.75
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 2