1-(diphenylmethyl)-N-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 395912
• 分子式: C25H24N4O
• 平均质量: 396.48426
• 单一同位素质量: 396.19501141
• SMILES: n1(nnc(c1)C(=O)NCCCc1ccccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)NCCCc1ccccc1
• InChI: InChI=1S/C25H24N4O/c30-25(26-18-10-13-20-11-4-1-5-12-20)23-19-29(28-27-23)24(21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,11-12,14-17,19,24H,10,13,18H2,(H,26,30)
• InChIKey: INBJJPABLLFGFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7059145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.4468126
• LogD (pH = 7.4): 5.446794
• Log P: 5.446813
• 摩尔折射率: 129.7855 cm^3
• 极化性: 45.17906 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -7.18
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8