N-(2-fluoro-4-methylphenyl)-2-[3-(trimethyl-1H-pyrazol-4-yl)propanamido]propanamide

• ChemBase编号: 335337
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: n1n(c(c(c1C)CCC(=O)NC(C(=O)Nc1c(cc(cc1)C)F)C)C)C
• Canonical SMILES: O=C(NC(C(=O)Nc1ccc(cc1F)C)C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H25FN4O2/c1-11-6-8-17(16(20)10-11)22-19(26)13(3)21-18(25)9-7-15-12(2)23-24(5)14(15)4/h6,8,10,13H,7,9H2,1-5H3,(H,21,25)(H,22,26)
• InChIKey: KNGRLTKMPWEFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-2-[3-(trimethyl-1H-pyrazol-4-yl)propanamido]propanamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-2-[3-(trimethylpyrazol-4-yl)propanamido]propanamide
• 别名: N-(2-fluoro-4-methylphenyl)-2-{[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 11.477061
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.36574
• LogD (pH = 7.4): 2.3681948
• Log P: 2.3682606
• 摩尔折射率: 111.4435 cm^3
• 极化性: 36.93081 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: 1.24
• LOG S: -2.89
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6