N'-(2-fluoro-5-methylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylbutanediamide

• ChemBase编号: 498304
• 分子式: C18H23FN4O3
• 平均质量: 362.3986232
• 单一同位素质量: 362.17541884
• SMILES: n1c(cc([nH]1)COC)CN(C(=O)CCC(=O)Nc1c(ccc(c1)C)F)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)CCC(=O)Nc1cc(C)ccc1F)C
• InChI: InChI=1S/C18H23FN4O3/c1-12-4-5-15(19)16(8-12)20-17(24)6-7-18(25)23(2)10-13-9-14(11-26-3)22-21-13/h4-5,8-9H,6-7,10-11H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: PGZUNGKLRJETGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylbutanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylsuccinamide
• 别名: N'-(2-fluoro-5-methylphenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylsuccinamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.51
• 极化表面积: 87.32 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.5568075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2382203
• LogD (pH = 7.4): 1.2382289
• Log P: 1.2382586
• 摩尔折射率: 97.9099 cm^3
• 极化性: 36.05358 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 8