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

• ChemBase编号: 579256
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1(nn2c(c1)CN(C(=O)CN1CCCCCCC1)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)CN1CCCCCCC1
• InChI: InChI=1S/C18H29N5O3/c24-11-6-19-18(26)16-12-15-13-22(9-10-23(15)20-16)17(25)14-21-7-4-2-1-3-5-8-21/h12,24H,1-11,13-14H2,(H,19,26)
• InChIKey: UQDZYAPXSLCICI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.018552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0877419
• LogD (pH = 7.4): -1.3246965
• Log P: -0.28106022
• 摩尔折射率: 110.3522 cm^3
• 极化性: 37.703266 Å^3
• 极化表面积: 90.7 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: 0.76
• LOG S: -2.5
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5