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

• ChemBase编号: 722120
• 分子式: C15H16F3N7O
• 平均质量: 367.3290496
• 单一同位素质量: 367.13684283
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1nc2c(n1C)ccc(C(F)(F)F)c2
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1nc2c(n1C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C15H16F3N7O/c1-24-12-3-2-9(15(16,17)18)6-10(12)21-13(24)7-20-14(26)11-8-25(5-4-19)23-22-11/h2-3,6,8H,4-5,7,19H2,1H3,(H,20,26)
• InChIKey: FIQXPZNQYQSDFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.633861
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1916986
• LogD (pH = 7.4): -1.3037478
• Log P: 0.8688352
• 摩尔折射率: 98.5918 cm^3
• 极化性: 32.904324 Å^3
• 极化表面积: 103.65 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: 0.16
• LOG S: -3.33
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6