N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide

• ChemBase编号: 622739
• 分子式: C16H19FN4O
• 平均质量: 302.3466632
• 单一同位素质量: 302.15428947
• SMILES: C1(CC1)(C(=O)NCCc1n(cnn1)CC)c1c(F)cccc1
• Canonical SMILES: CCn1cnnc1CCNC(=O)C1(CC1)c1ccccc1F
• InChI: InChI=1S/C16H19FN4O/c1-2-21-11-19-20-14(21)7-10-18-15(22)16(8-9-16)12-5-3-4-6-13(12)17/h3-6,11H,2,7-10H2,1H3,(H,18,22)
• InChIKey: OTYHSIGTIZBXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-(2-fluorophenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.245677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3417569
• LogD (pH = 7.4): 1.3419167
• Log P: 1.3419188
• 摩尔折射率: 83.0295 cm^3
• 极化性: 30.67727 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.89
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6