N-[(5-methylpyrazin-2-yl)methyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 351424
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1(nc(c(c1C)C)C)CC(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CNC(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C14H19N5O/c1-9-5-16-13(6-15-9)7-17-14(20)8-19-12(4)10(2)11(3)18-19/h5-6H,7-8H2,1-4H3,(H,17,20)
• InChIKey: ZBIDOOHAFHBFAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-(trimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-(trimethylpyrazol-1-yl)acetamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.065749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36011767
• LogD (pH = 7.4): -0.35788357
• Log P: -0.35785416
• 摩尔折射率: 86.9154 cm^3
• 极化性: 28.736048 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.73
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4