N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 398868
• 分子式: C14H14FN5O
• 平均质量: 287.2922632
• 单一同位素质量: 287.11823831
• SMILES: c1([nH]c2c(c1)cc(cc2)F)CN(C(=O)Cn1ncnc1)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)Cn1cncn1)C
• InChI: InChI=1S/C14H14FN5O/c1-19(14(21)7-20-9-16-8-17-20)6-12-5-10-4-11(15)2-3-13(10)18-12/h2-5,8-9,18H,6-7H2,1H3
• InChIKey: DXELAZBLQIORED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.722572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7187126
• LogD (pH = 7.4): 0.7189146
• Log P: 0.71891725
• 摩尔折射率: 87.6287 cm^3
• 极化性: 29.29249 Å^3
• 极化表面积: 66.81 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: 1.28
• LOG S: -3.22
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4