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

• ChemBase编号: 695903
• 分子式: C20H19F3N6O2
• 平均质量: 432.3990696
• 单一同位素质量: 432.15215854
• SMILES: c1(nnn(c1)CCNC(=O)Cc1cc(C(F)(F)F)ccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(Cc1cccc(c1)C(F)(F)F)NCCn1nnc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H19F3N6O2/c21-20(22,23)15-5-3-4-14(10-15)11-18(30)25-8-9-29-13-17(27-28-29)19(31)26-12-16-6-1-2-7-24-16/h1-7,10,13H,8-9,11-12H2,(H,25,30)(H,26,31)
• InChIKey: PUSHBBQVDRFPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-1-(2-{2-[3-(trifluoromethyl)phenyl]acetamido}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-1-(2-{2-[3-(trifluoromethyl)phenyl]acetamido}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-pyridinylmethyl)-1-[2-({[3-(trifluoromethyl)phenyl]acetyl}amino)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.572412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7847513
• LogD (pH = 7.4): 1.8024633
• Log P: 1.8027204
• 摩尔折射率: 116.9442 cm^3
• 极化性: 38.99759 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.12
• LOG S: -6.03
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 8