N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 707779
• 分子式: C16H15F3N6O2
• 平均质量: 380.3245096
• 单一同位素质量: 380.12085841
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H15F3N6O2/c1-10-20-22-14(27-10)9-24(2)15(26)13-8-25(23-21-13)7-11-5-3-4-6-12(11)16(17,18)19/h3-6,8H,7,9H2,1-2H3
• InChIKey: FHLLKUUUOZINGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2085383
• LogD (pH = 7.4): 1.2085384
• Log P: 1.2085384
• 摩尔折射率: 101.7104 cm^3
• 极化性: 31.986082 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: -0.13
• LOG S: -3.17
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6