1-(2-aminoethyl)-N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 513215
• 分子式: C13H13ClF3N5O
• 平均质量: 347.7234296
• 单一同位素质量: 347.0760724
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H13ClF3N5O/c14-10-2-1-9(13(15,16)17)5-8(10)6-19-12(23)11-7-22(4-3-18)21-20-11/h1-2,5,7H,3-4,6,18H2,(H,19,23)
• InChIKey: DKKNCRRVIBROBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{[2-chloro-5-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-[2-chloro-5-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.628423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1101727
• LogD (pH = 7.4): -0.28197512
• Log P: 1.791004
• 摩尔折射率: 90.2624 cm^3
• 极化性: 28.887093 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.6
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6