N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}acetamide

• ChemBase编号: 830119
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CNCc1c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CNCc1cc2ccc(cc2[nH]c1=O)F)C
• InChI: InChI=1S/C19H22FN5O2/c1-4-25-12(3)18(11(2)24-25)23-17(26)10-21-9-14-7-13-5-6-15(20)8-16(13)22-19(14)27/h5-8,21H,4,9-10H2,1-3H3,(H,22,27)(H,23,26)
• InChIKey: RWGSGMOGACKBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-{[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]amino}acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-{[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.422637
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.71910226
• LogD (pH = 7.4): 0.88514805
• Log P: 1.2082069
• 摩尔折射率: 115.8146 cm^3
• 极化性: 37.630573 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.28
• LOG S: -2.98
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 6