1-(diphenylmethyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 610547
• 分子式: C20H19N7O2
• 平均质量: 389.41056
• 单一同位素质量: 389.16002288
• SMILES: n1(nnc(c1)C(=O)NC(c1[nH]c(=O)[nH]n1)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C20H19N7O2/c1-13(18-22-20(29)25-24-18)21-19(28)16-12-27(26-23-16)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,17H,1H3,(H,21,28)(H2,22,24,25,29)
• InChIKey: UUEACWHJWRJSLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.3822565
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6988184
• LogD (pH = 7.4): 2.659696
• Log P: 2.6993449
• 摩尔折射率: 116.9173 cm^3
• 极化性: 39.786488 Å^3
• 极化表面积: 113.3 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: 3
• Log P: 0.49
• LOG S: -2.46
• 极化表面积: 121.35 Å^2
• 可自由旋转的化学键: 6