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

• ChemBase编号: 359019
• 分子式: C19H23F3N4O2
• 平均质量: 396.4067296
• 单一同位素质量: 396.17731066
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)CCC1CCOCC1
• InChI: InChI=1S/C19H23F3N4O2/c1-25(8-5-14-6-9-28-10-7-14)18(27)17-13-26(24-23-17)12-15-3-2-4-16(11-15)19(20,21)22/h2-4,11,13-14H,5-10,12H2,1H3
• InChIKey: NSPWKRHPWPQVGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(oxan-4-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(oxan-4-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-1-[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): 3.094796
• LogD (pH = 7.4): 3.0947962
• Log P: 3.0947962
• 摩尔折射率: 110.376 cm^3
• 极化性: 36.313786 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -4.4
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6