N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-(naphthalen-1-yl)prop-2-ynamide

• ChemBase编号: 818553
• 分子式: C17H14N4O
• 平均质量: 290.31926
• 单一同位素质量: 290.11676109
• SMILES: n1nc([nH]c1CNC(=O)C#Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(NCc1nnc([nH]1)C)C#Cc1cccc2c1cccc2
• InChI: InChI=1S/C17H14N4O/c1-12-19-16(21-20-12)11-18-17(22)10-9-14-7-4-6-13-5-2-3-8-15(13)14/h2-8H,11H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: NGLPMNRFKJCBBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-(naphthalen-1-yl)prop-2-ynamide
• IUPAC传统名: N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-(naphthalen-1-yl)prop-2-ynamide
• 别名: N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-3-(1-naphthyl)-2-propynamide

理论计算性质

JChem

• Acid pKa: 10.325896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3994868
• LogD (pH = 7.4): 1.399735
• Log P: 1.4001967
• 摩尔折射率: 83.1687 cm^3
• 极化性: 32.59679 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -4.83
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4