N-cyclopropyl-5-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 419845
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nn2c(c1)CN(C(=O)c1c3NCCCc3ccc1)CC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)C(=O)c1cccc2c1NCCC2)NC1CC1
• InChI: InChI=1S/C20H23N5O2/c26-19(22-14-6-7-14)17-11-15-12-24(9-10-25(15)23-17)20(27)16-5-1-3-13-4-2-8-21-18(13)16/h1,3,5,11,14,21H,2,4,6-10,12H2,(H,22,26)
• InChIKey: NZILJFXODYQFEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-cyclopropyl-5-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.166532
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.703618
• LogD (pH = 7.4): 1.7049965
• Log P: 1.7050141
• 摩尔折射率: 115.273 cm^3
• 极化性: 37.881767 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.36
• LOG S: -3.03
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3