N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 625354
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)c1cc2CCCCc2[nH]c1=O)C
• InChI: InChI=1S/C21H21FN4O2/c1-26(12-15-11-23-25-19(15)13-6-8-16(22)9-7-13)21(28)17-10-14-4-2-3-5-18(14)24-20(17)27/h6-11H,2-5,12H2,1H3,(H,23,25)(H,24,27)
• InChIKey: ZACZNLWIQJTDFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.96333
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3976254
• LogD (pH = 7.4): 2.3976417
• Log P: 2.3977485
• 摩尔折射率: 106.4397 cm^3
• 极化性: 40.308334 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.66
• LOG S: -3.39
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4