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

• ChemBase编号: 485798
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c3ncc[nH]3)cccc1)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C19H20N6O3/c26-10-7-22-18(27)16-11-13-12-24(8-9-25(13)23-16)19(28)15-4-2-1-3-14(15)17-20-5-6-21-17/h1-6,11,26H,7-10,12H2,(H,20,21)(H,22,27)
• InChIKey: VRDJFRMMAIRAJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.344805
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7170982
• LogD (pH = 7.4): -0.17051862
• Log P: -0.1515875
• 摩尔折射率: 124.3061 cm^3
• 极化性: 38.627914 Å^3
• 极化表面积: 116.14 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: 3
• Log P: -0.13
• LOG S: -3.17
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 5