1-(2-aminoethyl)-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 504370
• 分子式: C14H16F3N5O2
• 平均质量: 343.3043496
• 单一同位素质量: 343.12560944
• SMILES: c1(nnn(c1)CCN)C(=O)NCC(c1c(C(F)(F)F)cccc1)O
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCC(c1ccccc1C(F)(F)F)O
• InChI: InChI=1S/C14H16F3N5O2/c15-14(16,17)10-4-2-1-3-9(10)12(23)7-19-13(24)11-8-22(6-5-18)21-20-11/h1-4,8,12,23H,5-7,18H2,(H,19,24)
• InChIKey: BIYRGSWTWABETM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693408
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3445587
• LogD (pH = 7.4): -1.5164267
• Log P: 0.65539956
• 摩尔折射率: 91.4201 cm^3
• 极化性: 29.415483 Å^3
• 极化表面积: 106.06 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: 3
• Log P: -0.58
• LOG S: -2.52
• 极化表面积: 106.06 Å^2
• 可自由旋转的化学键: 7