1-[(2-chloro-4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 700843
• 分子式: C16H14ClFN6O
• 平均质量: 360.7733632
• 单一同位素质量: 360.090165
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H14ClFN6O/c1-10-5-20-13(6-19-10)7-21-16(25)15-9-24(23-22-15)8-11-2-3-12(18)4-14(11)17/h2-6,9H,7-8H2,1H3,(H,21,25)
• InChIKey: ROXQVASXJZCYLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-[(5-methyl-2-pyrazinyl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.532375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4535712
• LogD (pH = 7.4): 1.4535582
• Log P: 1.4535868
• 摩尔折射率: 100.9234 cm^3
• 极化性: 33.5468 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.86
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5