N-benzyl-N-(cyclobutylmethyl)-1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 824796
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(Cc1ccccc1)CC1CCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N(Cc1ccccc1)CC1CCC1
• InChI: InChI=1S/C22H22F2N4O/c23-19-10-5-11-20(24)18(19)14-28-15-21(25-26-28)22(29)27(13-17-8-4-9-17)12-16-6-2-1-3-7-16/h1-3,5-7,10-11,15,17H,4,8-9,12-14H2
• InChIKey: YKEXNVZSYHAQMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclobutylmethyl)-1-[(2,6-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-benzyl-N-(cyclobutylmethyl)-1-[(2,6-difluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-benzyl-N-(cyclobutylmethyl)-1-(2,6-difluorobenzyl)-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): 4.6635685
• LogD (pH = 7.4): 4.663569
• Log P: 4.663569
• 摩尔折射率: 118.0192 cm^3
• 极化性: 39.73256 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: 4.17
• LOG S: -5.07
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7