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

• ChemBase编号: 394067
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: c1(C(=O)N(CCSc2ccc(cc2)C)C)c[nH]nc1
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)c1c[nH]nc1)C
• InChI: InChI=1S/C14H17N3OS/c1-11-3-5-13(6-4-11)19-8-7-17(2)14(18)12-9-15-16-10-12/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
• InChIKey: DNZMYYHXZOQBKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 2.259063
• LogD (pH = 7.4): 2.2579606
• Log P: 2.2590961
• 摩尔折射率: 80.7095 cm^3
• 极化性: 29.90032 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.978772
• 质子受体: 2
• 质子供体: 1

Provided by Chembridge

• Log P: 2.58
• LOG S: -3.77
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1