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

• ChemBase编号: 421873
• 分子式: C17H20ClFN4O2
• 平均质量: 366.8177032
• 单一同位素质量: 366.1258818
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C17H20ClFN4O2/c1-17(2)8-13(5-6-25-17)20-16(24)15-10-23(22-21-15)9-11-3-4-12(19)7-14(11)18/h3-4,7,10,13H,5-6,8-9H2,1-2H3,(H,20,24)
• InChIKey: FPCFBXGPYGXGPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.831303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6099539
• LogD (pH = 7.4): 2.60994
• Log P: 2.609954
• 摩尔折射率: 104.0878 cm^3
• 极化性: 34.977333 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.97
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4