N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 780447
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCC1c2c(N(C(=O)C1)C)cccc2
• Canonical SMILES: O=C1CC(CNC(=O)c2n[nH]c3c2CCC3)c2c(N1C)cccc2
• InChI: InChI=1S/C18H20N4O2/c1-22-15-8-3-2-5-12(15)11(9-16(22)23)10-19-18(24)17-13-6-4-7-14(13)20-21-17/h2-3,5,8,11H,4,6-7,9-10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: KCNCZHPUFAFQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-methyl-2-oxo-3,4-dihydroquinolin-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(1-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.046232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3369277
• LogD (pH = 7.4): 1.3369309
• Log P: 1.336932
• 摩尔折射率: 91.702 cm^3
• 极化性: 33.902355 Å^3
• 极化表面积: 78.09 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: 0.97
• LOG S: -2.39
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3