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

• ChemBase编号: 361656
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1nnn(c1)Cc1ccccc1F)CC1CC1
• InChI: InChI=1S/C17H21FN4O/c1-2-9-21(10-13-7-8-13)17(23)16-12-22(20-19-16)11-14-5-3-4-6-15(14)18/h3-6,12-13H,2,7-11H2,1H3
• InChIKey: PVQQENFYXDGENP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2311554
• LogD (pH = 7.4): 3.2311554
• Log P: 3.2311554
• 摩尔折射率: 97.8618 cm^3
• 极化性: 32.310635 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.45
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5