N-(2-{[(2-methylphenyl)methyl]sulfanyl}ethyl)-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 465036
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCCSCc1c(C)cccc1
• Canonical SMILES: O=C(Cn1nc(c(c1C)C)C)NCCSCc1ccccc1C
• InChI: InChI=1S/C18H25N3OS/c1-13-7-5-6-8-17(13)12-23-10-9-19-18(22)11-21-16(4)14(2)15(3)20-21/h5-8H,9-12H2,1-4H3,(H,19,22)
• InChIKey: YPWLYVJHPJITPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.514551
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0644128
• LogD (pH = 7.4): 3.0666327
• Log P: 3.0666611
• 摩尔折射率: 109.3762 cm^3
• 极化性: 37.25961 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: 3.04
• LOG S: -4.21
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7