N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 532325
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(n[nH]c2c1CCC2)CN(C(=O)C1c2c(NC(=O)C1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C19H22N4O3/c1-23(10-17-12-4-3-5-16(12)21-22-17)19(25)14-9-18(24)20-15-7-6-11(26-2)8-13(14)15/h6-8,14H,3-5,9-10H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: YZULPZWSXDHRHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-methoxy-N-methyl-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-methoxy-N-methyl-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-methyl-2-oxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.197247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1038983
• LogD (pH = 7.4): 1.1040083
• Log P: 1.1040099
• 摩尔折射率: 99.1951 cm^3
• 极化性: 36.63616 Å^3
• 极化表面积: 87.32 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.62
• 极化表面积: 87.32 Å^2