3-acetyl-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 752045
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)c1[nH]nc(c1)C(=O)C)C
• InChI: InChI=1S/C16H19N3O2S/c1-11-4-6-13(7-5-11)22-9-8-19(3)16(21)15-10-14(12(2)20)17-18-15/h4-7,10H,8-9H2,1-3H3,(H,17,18)
• InChIKey: MPGCXNQKCROONW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8412156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1206682
• LogD (pH = 7.4): 1.9922254
• Log P: 2.122595
• 摩尔折射率: 90.6178 cm^3
• 极化性: 33.65617 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 2.25
• LOG S: -3.44
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 6