N'-(2-fluoro-5-methylphenyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]butanediamide

• ChemBase编号: 711523
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(NC(=O)CCC(=O)N(CCc2c[nH]nc2)C)c(ccc(c1)C)F
• Canonical SMILES: O=C(Nc1cc(C)ccc1F)CCC(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C17H21FN4O2/c1-12-3-4-14(18)15(9-12)21-16(23)5-6-17(24)22(2)8-7-13-10-19-20-11-13/h3-4,9-11H,5-8H2,1-2H3,(H,19,20)(H,21,23)
• InChIKey: AKLKYBXOCACXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]butanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]succinamide
• 别名: N'-(2-fluoro-5-methylphenyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 11.956695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.649529
• LogD (pH = 7.4): 1.6496569
• Log P: 1.6496701
• 摩尔折射率: 91.7425 cm^3
• 极化性: 33.497513 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.61
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7