N-(4-fluoro-2-methylphenyl)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]propanamide

• ChemBase编号: 409552
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(C(=O)NC(C(=O)Nc2c(cc(cc2)F)C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(C(=O)Nc1ccc(cc1C)F)C
• InChI: InChI=1S/C18H23FN4O2/c1-5-8-23-13(4)15(10-20-23)18(25)21-12(3)17(24)22-16-7-6-14(19)9-11(16)2/h6-7,9-10,12H,5,8H2,1-4H3,(H,21,25)(H,22,24)
• InChIKey: LECWJGXHLSUKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-2-[(5-methyl-1-propyl-1H-pyrazol-4-yl)formamido]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-2-[(5-methyl-1-propylpyrazol-4-yl)formamido]propanamide
• 别名: N-{2-[(4-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.454472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6914423
• LogD (pH = 7.4): 2.691486
• Log P: 2.6914866
• 摩尔折射率: 107.4722 cm^3
• 极化性: 34.974384 Å^3
• 极化表面积: 76.02 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: 2.09
• LOG S: -3.51
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6