N-[2-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluorobenzamide

• ChemBase编号: 844855
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: n1n(c(nc1C1CC1)CCNC(=O)c1c(F)cccc1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1F)NCCc1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C20H19FN4O/c21-17-9-5-4-8-16(17)20(26)22-13-12-18-23-19(14-10-11-14)24-25(18)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,22,26)
• InChIKey: VHLPTHCGHALEPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluorobenzamide
• IUPAC传统名: N-[2-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)ethyl]-2-fluorobenzamide
• 别名: N-[2-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.260632
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.795144
• LogD (pH = 7.4): 3.7951658
• Log P: 3.7951665
• 摩尔折射率: 98.4479 cm^3
• 极化性: 37.002575 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: 2.93
• LOG S: -4.26
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6