5-{furo[3,2-c]pyridin-4-yl}-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 677468
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c1(nn2c(c1)CN(c1c3c(occ3)ccn1)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)c1nccc2c1cco2
• InChI: InChI=1S/C16H17N5O3/c22-7-4-18-16(23)13-9-11-10-20(5-6-21(11)19-13)15-12-2-8-24-14(12)1-3-17-15/h1-3,8-9,22H,4-7,10H2,(H,18,23)
• InChIKey: GHRGCFJWAHYFMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{furo[3,2-c]pyridin-4-yl}-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-{furo[3,2-c]pyridin-4-yl}-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-furo[3,2-c]pyridin-4-yl-N-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.018679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.073008984
• LogD (pH = 7.4): 0.28450745
• Log P: 0.2880722
• 摩尔折射率: 98.8042 cm^3
• 极化性: 33.246822 Å^3
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.07
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 4