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

• ChemBase编号: 398605
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(CC1CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)N(Cc1ccccc1)CC1CC1
• InChI: InChI=1S/C21H21FN4O/c22-19-9-5-4-8-18(19)14-26-15-20(23-24-26)21(27)25(13-17-10-11-17)12-16-6-2-1-3-7-16/h1-9,15,17H,10-14H2
• InChIKey: ORHDDABROYYOIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-benzyl-N-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-benzyl-N-(cyclopropylmethyl)-1-(2-fluorobenzyl)-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): 4.076298
• LogD (pH = 7.4): 4.076298
• Log P: 4.076298
• 摩尔折射率: 113.2018 cm^3
• 极化性: 38.190716 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: 3.46
• LOG S: -4.14
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7