1-[(2E)-3-phenylprop-2-en-1-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 409873
• 分子式: C19H16F3N5O
• 平均质量: 387.3584496
• 单一同位素质量: 387.13069482
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)C/C=C/c1ccccc1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C19H16F3N5O/c20-19(21,22)17(15-10-4-5-11-23-15)24-18(28)16-13-27(26-25-16)12-6-9-14-7-2-1-3-8-14/h1-11,13,17H,12H2,(H,24,28)/b9-6+
• InChIKey: GPIYBRHTMDTNSQ-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2E)-3-phenylprop-2-en-1-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2E)-3-phenylprop-2-en-1-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[(2E)-3-phenyl-2-propen-1-yl]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.666674
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.561682
• LogD (pH = 7.4): 3.5497808
• Log P: 3.5701106
• 摩尔折射率: 108.9816 cm^3
• 极化性: 35.69115 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 2.63
• LOG S: -6.19
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6