3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-5-chloro-1,2-dihydropyridin-2-one

• ChemBase编号: 836534
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: c1(C(=O)N2Cc3n(nc(c3)Cc3ccccc3)CC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C19H17ClN4O2/c20-14-9-17(18(25)21-11-14)19(26)23-6-7-24-16(12-23)10-15(22-24)8-13-4-2-1-3-5-13/h1-5,9-11H,6-8,12H2,(H,21,25)
• InChIKey: CXAFOWKQTJERQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-5-chloro-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-5-chloro-1H-pyridin-2-one
• 别名: 3-[(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)carbonyl]-5-chloropyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.23714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6192774
• LogD (pH = 7.4): 1.6140733
• Log P: 1.6196303
• 摩尔折射率: 111.1893 cm^3
• 极化性: 37.399094 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.4
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3