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

• ChemBase编号: 400314
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C22H23FN4O/c23-19-11-5-4-8-17(19)14-27-15-20(25-26-27)21(28)24-16-22(12-6-7-13-22)18-9-2-1-3-10-18/h1-5,8-11,15H,6-7,12-14,16H2,(H,24,28)
• InChIKey: SRKFCMAEVPAVGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.7112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.529091
• LogD (pH = 7.4): 4.5290723
• Log P: 4.5290914
• 摩尔折射率: 117.3876 cm^3
• 极化性: 40.029846 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.91
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6