5-(5-oxopyrrolidine-2-carbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 536200
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(nn2c(c1)CN(C(=O)C1NC(=O)CC1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C1CCC(N1)C(=O)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C18H20N6O3/c25-16-5-4-14(21-16)18(27)23-7-8-24-13(11-23)9-15(22-24)17(26)20-10-12-3-1-2-6-19-12/h1-3,6,9,14H,4-5,7-8,10-11H2,(H,20,26)(H,21,25)
• InChIKey: SXTHPTKSXITGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-oxopyrrolidine-2-carbonyl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(5-oxopyrrolidine-2-carbonyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(5-oxoprolyl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.829673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.317983
• LogD (pH = 7.4): -1.3003858
• Log P: -1.3000115
• 摩尔折射率: 106.6645 cm^3
• 极化性: 36.295277 Å^3
• 极化表面积: 109.22 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: -3.75
• LOG S: 0.43
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 4