N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase编号: 676147
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)CCC(=O)Nc1c(ccc(c1)C)F)C
• Canonical SMILES: O=C(CCC(=O)Nc1cc(C)ccc1F)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25FN4O2/c1-12-6-7-16(20)17(11-12)22-19(26)9-8-18(25)21-10-4-5-15-13(2)23-24-14(15)3/h6-7,11H,4-5,8-10H2,1-3H3,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: HEUWXEMATMLZHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N'-(2-fluoro-5-methylphenyl)succinamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N'-(2-fluoro-5-methylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.958034
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.198049
• LogD (pH = 7.4): 2.2014391
• Log P: 2.2014942
• 摩尔折射率: 101.188 cm^3
• 极化性: 37.009018 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.57
• LOG S: -3.17
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 8