N-methyl-2-[4-(methylsulfanyl)phenyl]-N-(1H-pyrazol-3-ylmethyl)acetamide

• ChemBase编号: 395699
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: C(=O)(N(Cc1n[nH]cc1)C)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C14H17N3OS/c1-17(10-12-7-8-15-16-12)14(18)9-11-3-5-13(19-2)6-4-11/h3-8H,9-10H2,1-2H3,(H,15,16)
• InChIKey: KDWALPDCDYSJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(methylsulfanyl)phenyl]-N-(1H-pyrazol-3-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[4-(methylsulfanyl)phenyl]-N-(1H-pyrazol-3-ylmethyl)acetamide
• 别名: N-methyl-2-[4-(methylthio)phenyl]-N-(1H-pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.185531
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9896914
• LogD (pH = 7.4): 1.989749
• Log P: 1.9897498
• 摩尔折射率: 79.5179 cm^3
• 极化性: 30.182207 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.37
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5