3-[(2-fluorophenyl)formamido]-N-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide

• ChemBase编号: 752951
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: c1(C(=O)NCCC(=O)N(Cc2[nH]ncc2)C)c(F)cccc1
• Canonical SMILES: CN(C(=O)CCNC(=O)c1ccccc1F)Cc1[nH]ncc1
• InChI: InChI=1S/C15H17FN4O2/c1-20(10-11-6-9-18-19-11)14(21)7-8-17-15(22)12-4-2-3-5-13(12)16/h2-6,9H,7-8,10H2,1H3,(H,17,22)(H,18,19)
• InChIKey: NDEBUDHFVFKHFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-methyl-N-(1H-pyrazol-5-ylmethyl)propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-methyl-N-(2H-pyrazol-3-ylmethyl)propanamide
• 别名: 2-fluoro-N-{3-[methyl(1H-pyrazol-5-ylmethyl)amino]-3-oxopropyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.793085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49418244
• LogD (pH = 7.4): 0.49432442
• Log P: 0.4943279
• 摩尔折射率: 80.8266 cm^3
• 极化性: 29.714884 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.77
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6