3-[(2-fluorophenyl)formamido]-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 750232
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: c1(cn(nc1)C)CN(C(=O)CCNC(=O)c1c(F)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)CCNC(=O)c1ccccc1F)Cc1cnn(c1)C
• InChI: InChI=1S/C18H23FN4O3/c1-22-12-14(11-21-22)13-23(9-10-26-2)17(24)7-8-20-18(25)15-5-3-4-6-16(15)19/h3-6,11-12H,7-10,13H2,1-2H3,(H,20,25)
• InChIKey: FRTKFKSFWSNUBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]propanamide
• 别名: 2-fluoro-N-(3-{(2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6509469
• LogD (pH = 7.4): 0.6510258
• Log P: 0.6510273
• 摩尔折射率: 107.2086 cm^3
• 极化性: 35.858 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.52
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9