8-methoxy-2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 377074
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n12nc(cc1CNCC2)CNC(=O)C1c2c(NC(=O)C1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H21N5O3/c1-26-15-4-2-3-13-14(8-16(24)21-17(13)15)18(25)20-9-11-7-12-10-19-5-6-23(12)22-11/h2-4,7,14,19H,5-6,8-10H2,1H3,(H,20,25)(H,21,24)
• InChIKey: CUYHWNRRKBGDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 8-methoxy-2-oxo-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 8-methoxy-2-oxo-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.18994
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5558815
• LogD (pH = 7.4): -0.8875606
• Log P: -0.46094438
• 摩尔折射率: 107.7582 cm^3
• 极化性: 36.40443 Å^3
• 极化表面积: 97.28 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: 3
• Log P: -1.55
• LOG S: -1.78
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4