5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-1,2,4-triazol-3-amine

• ChemBase编号: 371160
• 分子式: C8H10F3N5O2
• 平均质量: 265.1925096
• 单一同位素质量: 265.07865925
• SMILES: c1(nc(n[nH]1)N)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C8H10F3N5O2/c9-8(10,11)4-3-16(1-2-18-4)6(17)5-13-7(12)15-14-5/h4H,1-3H2,(H3,12,13,14,15)
• InChIKey: JVWFHSSCDWMWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-1,2,4-triazol-3-amine
• IUPAC传统名: 5-[2-(trifluoromethyl)morpholine-4-carbonyl]-1H-1,2,4-triazol-3-amine
• 别名: 5-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}-1H-1,2,4-triazol-3-amine

理论计算性质

JChem

• Acid pKa: 7.8314753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0893037
• LogD (pH = 7.4): -0.22022365
• Log P: -0.0873296
• 摩尔折射率: 56.1097 cm^3
• 极化性: 19.287415 Å^3
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.26
• LOG S: -1.37
• 极化表面积: 97.13 Å^2
• 可自由旋转的化学键: 2