N-cyclopropyl-6-methyl-2-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 348502
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1c2c([nH]c(=O)c1)ccc(c2)C)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N(C1CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H24N4O2/c1-12-5-8-19-16(9-12)17(10-20(26)22-19)21(27)25(15-6-7-15)11-18-13(2)23-24(4)14(18)3/h5,8-10,15H,6-7,11H2,1-4H3,(H,22,26)
• InChIKey: PRFKVDMXLUKOER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-6-methyl-2-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-cyclopropyl-6-methyl-2-oxo-N-[(trimethylpyrazol-4-yl)methyl]-1H-quinoline-4-carboxamide
• 别名: N-cyclopropyl-6-methyl-2-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.628983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1888182
• LogD (pH = 7.4): 2.1908634
• Log P: 2.1908896
• 摩尔折射率: 118.4036 cm^3
• 极化性: 39.28261 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.27
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4