1-[2-({[5-(methoxymethyl)furan-2-yl]methyl}amino)ethyl]-N-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 497547
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(nnn(c1)CCNCc1oc(cc1)COC)C(=O)NCCc1ccccc1
• Canonical SMILES: COCc1ccc(o1)CNCCn1nnc(c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C20H25N5O3/c1-27-15-18-8-7-17(28-18)13-21-11-12-25-14-19(23-24-25)20(26)22-10-9-16-5-3-2-4-6-16/h2-8,14,21H,9-13,15H2,1H3,(H,22,26)
• InChIKey: SNSFALFDNUZZCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.725974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4258619
• LogD (pH = 7.4): 1.2548927
• Log P: 1.7096252
• 摩尔折射率: 117.4616 cm^3
• 极化性: 40.19893 Å^3
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.45
• LOG S: -4.1
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 10