1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 766940
• 分子式: C20H17ClN6O2
• 平均质量: 408.84098
• 单一同位素质量: 408.11015149
• SMILES: n1c(onc1c1ccccc1)C(NC(=O)c1nnn(c1)Cc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nnc(c1)C(=O)NC(c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H17ClN6O2/c1-13(20-23-18(25-29-20)15-5-3-2-4-6-15)22-19(28)17-12-27(26-24-17)11-14-7-9-16(21)10-8-14/h2-10,12-13H,11H2,1H3,(H,22,28)
• InChIKey: QCGJRXKRCHMKMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.39797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0954676
• LogD (pH = 7.4): 4.0954285
• Log P: 4.095468
• 摩尔折射率: 130.7996 cm^3
• 极化性: 41.02304 Å^3
• 极化表面积: 98.73 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: 7
• 质子供体: 1
• Log P: 2.93
• LOG S: -6.04
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6