N-(furan-3-ylmethyl)-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 625506
• 分子式: C17H15F3N4O2
• 平均质量: 364.3218096
• 单一同位素质量: 364.1147104
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)Cc1cocc1
• InChI: InChI=1S/C17H15F3N4O2/c1-23(8-13-5-6-26-11-13)16(25)15-10-24(22-21-15)9-12-3-2-4-14(7-12)17(18,19)20/h2-7,10-11H,8-9H2,1H3
• InChIKey: LODNRHWFSBBPSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(3-furylmethyl)-N-methyl-1-[3-(trifluoromethyl)benzyl]-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): 3.171113
• LogD (pH = 7.4): 3.171113
• Log P: 3.171113
• 摩尔折射率: 99.5305 cm^3
• 极化性: 31.824436 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.81
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6