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

• ChemBase编号: 834682
• 分子式: C16H18FN7O
• 平均质量: 343.3588232
• 单一同位素质量: 343.15568645
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C16H18FN7O/c1-2-23-11-19-21-15(23)7-8-18-16(25)14-10-24(22-20-14)9-12-5-3-4-6-13(12)17/h3-6,10-11H,2,7-9H2,1H3,(H,18,25)
• InChIKey: OHQJEKQGGMLSEA-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)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-(2-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.71707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8836242
• LogD (pH = 7.4): 0.8837658
• Log P: 0.88378644
• 摩尔折射率: 103.2058 cm^3
• 极化性: 33.04279 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.1
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7