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

• ChemBase编号: 826275
• 分子式: C12H14F3N5O2
• 平均质量: 317.2670696
• 单一同位素质量: 317.10995937
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1c(C(F)(F)F)oc(c1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C12H14F3N5O2/c1-7-4-8(10(22-7)12(13,14)15)5-17-11(21)9-6-20(3-2-16)19-18-9/h4,6H,2-3,5,16H2,1H3,(H,17,21)
• InChIKey: RFUQXFWXHBICHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.542599
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4543998
• LogD (pH = 7.4): -1.6261021
• Log P: 0.43133265
• 摩尔折射率: 82.9982 cm^3
• 极化性: 25.738379 Å^3
• 极化表面积: 98.97 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: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -1.82
• 极化表面积: 98.97 Å^2
• 可自由旋转的化学键: 6