N,N-dimethyl-2-[4-(3-methyl-1H-pyrazol-4-yl)phenyl]acetamide

• ChemBase编号: 449098
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: c1(c(n[nH]c1)C)c1ccc(CC(=O)N(C)C)cc1
• Canonical SMILES: O=C(N(C)C)Cc1ccc(cc1)c1c[nH]nc1C
• InChI: InChI=1S/C14H17N3O/c1-10-13(9-15-16-10)12-6-4-11(5-7-12)8-14(18)17(2)3/h4-7,9H,8H2,1-3H3,(H,15,16)
• InChIKey: HCRRJAWUCGXSMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[4-(3-methyl-1H-pyrazol-4-yl)phenyl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[4-(3-methyl-1H-pyrazol-4-yl)phenyl]acetamide
• 别名: N,N-dimethyl-2-[4-(3-methyl-1H-pyrazol-4-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.390424
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3333986
• LogD (pH = 7.4): 1.3341732
• Log P: 1.3341831
• 摩尔折射率: 72.3963 cm^3
• 极化性: 28.435493 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.24
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3