1-(2-aminoethyl)-N-{[3-(difluoromethoxy)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 648047
• 分子式: C13H15F2N5O2
• 平均质量: 311.2873064
• 单一同位素质量: 311.11938119
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1cc(OC(F)F)ccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1cccc(c1)OC(F)F
• InChI: InChI=1S/C13H15F2N5O2/c14-13(15)22-10-3-1-2-9(6-10)7-17-12(21)11-8-20(5-4-16)19-18-11/h1-3,6,8,13H,4-5,7,16H2,(H,17,21)
• InChIKey: VWKWHBNNMRQXTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.686679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8229846
• LogD (pH = 7.4): -0.9948442
• Log P: 1.176973
• 摩尔折射率: 85.956 cm^3
• 极化性: 27.809727 Å^3
• 极化表面积: 95.06 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: 2
• Log P: -0.14
• LOG S: -2.66
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 7