1-[(2-chlorophenyl)methyl]-N-(1,2-oxazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 712671
• 分子式: C14H12ClN5O2
• 平均质量: 317.73038
• 单一同位素质量: 317.06795233
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCc1nocc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCc1ccon1
• InChI: InChI=1S/C14H12ClN5O2/c15-12-4-2-1-3-10(12)8-20-9-13(17-19-20)14(21)16-7-11-5-6-22-18-11/h1-6,9H,7-8H2,(H,16,21)
• InChIKey: FJZIUOGDYGAURG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-(1,2-oxazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-(1,2-oxazol-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-(3-isoxazolylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.448879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9794042
• LogD (pH = 7.4): 1.9793706
• Log P: 1.9794049
• 摩尔折射率: 91.8713 cm^3
• 极化性: 29.86271 Å^3
• 极化表面积: 85.84 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: 1.15
• LOG S: -3.61
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5