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

• ChemBase编号: 845798
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)C1c3c(NC(=O)C1)cccc3)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C20H21N5O3/c26-18-10-15(14-3-1-2-4-16(14)22-18)20(28)24-7-8-25-13(11-24)9-17(23-25)19(27)21-12-5-6-12/h1-4,9,12,15H,5-8,10-11H2,(H,21,27)(H,22,26)
• InChIKey: YSBGPBREAVCAKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-[(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.58028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2063125
• LogD (pH = 7.4): 0.20631318
• Log P: 0.20631346
• 摩尔折射率: 114.2802 cm^3
• 极化性: 38.258793 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: 1.03
• LOG S: -2.85
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 3