N-(2-hydroxyethyl)-5-(1H-indazole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 369524
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1Cc2n(nc(c2)C(=O)NCCO)CC1
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C17H18N6O3/c24-8-5-18-16(25)14-9-11-10-22(6-7-23(11)21-14)17(26)15-12-3-1-2-4-13(12)19-20-15/h1-4,9,24H,5-8,10H2,(H,18,25)(H,19,20)
• InChIKey: KQPQYLKARRINKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-(1H-indazole-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-(1H-indazole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-(1H-indazol-3-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.189837
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.34898534
• LogD (pH = 7.4): -0.34966233
• Log P: -0.34897554
• 摩尔折射率: 105.8928 cm^3
• 极化性: 35.867348 Å^3
• 极化表面积: 116.14 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: 3
• Log P: -0.03
• LOG S: -3.07
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 4