3-(1-methyl-1H-pyrazol-5-yl)-N-[(4-methylphenyl)(thiophen-2-yl)methyl]propanamide

• ChemBase编号: 646516
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: n1(nccc1CCC(=O)NC(c1sccc1)c1ccc(cc1)C)C
• Canonical SMILES: O=C(NC(c1cccs1)c1ccc(cc1)C)CCc1ccnn1C
• InChI: InChI=1S/C19H21N3OS/c1-14-5-7-15(8-6-14)19(17-4-3-13-24-17)21-18(23)10-9-16-11-12-20-22(16)2/h3-8,11-13,19H,9-10H2,1-2H3,(H,21,23)
• InChIKey: STFGDVQOFXBUOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-N-[(4-methylphenyl)(thiophen-2-yl)methyl]propanamide
• IUPAC传统名: N-[(4-methylphenyl)(thiophen-2-yl)methyl]-3-(2-methylpyrazol-3-yl)propanamide
• 别名: N-[(4-methylphenyl)(2-thienyl)methyl]-3-(1-methyl-1H-pyrazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.915025
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5991468
• LogD (pH = 7.4): 3.5992634
• Log P: 3.599266
• 摩尔折射率: 108.4469 cm^3
• 极化性: 37.0667 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.98
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6