N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-{[(2-methylphenyl)methyl]sulfanyl}acetamide

• ChemBase编号: 336510
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1(c(c(cn1)C)NC(=O)CSCc1c(C)cccc1)C(C1CC1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)CSCc1ccccc1C
• InChI: InChI=1S/C19H25N3OS/c1-13-6-4-5-7-17(13)11-24-12-18(23)21-19-14(2)10-20-22(19)15(3)16-8-9-16/h4-7,10,15-16H,8-9,11-12H2,1-3H3,(H,21,23)
• InChIKey: XTGLBPDPFZQIQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-{[(2-methylphenyl)methyl]sulfanyl}acetamide
• IUPAC传统名: N-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-2-{[(2-methylphenyl)methyl]sulfanyl}acetamide
• 别名: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-2-[(2-methylbenzyl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 13.8229
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.186311
• LogD (pH = 7.4): 4.1863713
• Log P: 4.1863723
• 摩尔折射率: 112.6629 cm^3
• 极化性: 38.444817 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.49
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7