5-[2-(4-chloro-1H-pyrazol-1-yl)acetyl]-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 714705
• 分子式: C14H17ClN6O3
• 平均质量: 352.77618
• 单一同位素质量: 352.10506611
• SMILES: c1(nn2c(c1)CN(C(=O)Cn1ncc(c1)Cl)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)Cn1ncc(c1)Cl
• InChI: InChI=1S/C14H17ClN6O3/c15-10-6-17-20(7-10)9-13(23)19-2-3-21-11(8-19)5-12(18-21)14(24)16-1-4-22/h5-7,22H,1-4,8-9H2,(H,16,24)
• InChIKey: IQUTUSKLGGRMBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-chloro-1H-pyrazol-1-yl)acetyl]-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[2-(4-chloropyrazol-1-yl)acetyl]-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(4-chloro-1H-pyrazol-1-yl)acetyl]-N-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.01855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2055959
• LogD (pH = 7.4): -1.2055829
• Log P: -1.2055826
• 摩尔折射率: 108.7863 cm^3
• 极化性: 32.479057 Å^3
• 极化表面积: 105.28 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: 5
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.47
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 5