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

• ChemBase编号: 716608
• 分子式: C19H18F3N5O
• 平均质量: 389.3743296
• 单一同位素质量: 389.14634488
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)CCc1ccccn1
• InChI: InChI=1S/C19H18F3N5O/c1-26(10-8-16-7-2-3-9-23-16)18(28)17-13-27(25-24-17)12-14-5-4-6-15(11-14)19(20,21)22/h2-7,9,11,13H,8,10,12H2,1H3
• InChIKey: RSNFRIZMOSODDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[2-(2-pyridinyl)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): 3.0877068
• LogD (pH = 7.4): 3.1310952
• Log P: 3.1316798
• 摩尔折射率: 109.0374 cm^3
• 极化性: 35.78536 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.88
• LOG S: -1.49
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7