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

• ChemBase编号: 351698
• 分子式: C21H17F2N5O
• 平均质量: 393.3893864
• 单一同位素质量: 393.14011663
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C21H17F2N5O/c1-27(11-15-10-9-14-5-2-3-8-19(14)24-15)21(29)20-13-28(26-25-20)12-16-17(22)6-4-7-18(16)23/h2-10,13H,11-12H2,1H3
• InChIKey: YQUGCPDRODYFNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(quinolin-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(quinolin-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-methyl-N-(2-quinolinylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.25

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6729774
• LogD (pH = 7.4): 3.6774917
• Log P: 3.6775494
• 摩尔折射率: 114.8753 cm^3
• 极化性: 39.680283 Å^3
• 极化表面积: 63.91 Å^2