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

• ChemBase编号: 653126
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCO1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-23(9-12-4-2-5-13(8-12)17(18,19)20)16(25)15-11-24(22-21-15)10-14-6-3-7-26-14/h2,4-5,8,11,14H,3,6-7,9-10H2,1H3
• InChIKey: KRHWBJMBUWYQMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7249832
• LogD (pH = 7.4): 2.7249835
• Log P: 2.7249835
• 摩尔折射率: 100.6592 cm^3
• 极化性: 32.686718 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.97
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5