5-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 543549
• 分子式: C18H20ClN5O3
• 平均质量: 389.8361
• 单一同位素质量: 389.12546721
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C)NC1CC1
• InChI: InChI=1S/C18H20ClN5O3/c1-9-14(17(26)20-10(2)15(9)19)18(27)23-5-6-24-12(8-23)7-13(22-24)16(25)21-11-3-4-11/h7,11H,3-6,8H2,1-2H3,(H,20,26)(H,21,25)
• InChIKey: QKUWZWHUJJBSQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(5-chloro-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-N-cyclopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-N-cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.671871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.025058432
• LogD (pH = 7.4): 0.023034148
• Log P: 0.0250855
• 摩尔折射率: 112.7913 cm^3
• 极化性: 37.471752 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.64
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 3