N-[(1R)-1-(3-methoxyphenyl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 667353
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)c1nnn(c1)CCCc1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-16(18-11-6-12-19(14-18)27-2)22-21(26)20-15-25(24-23-20)13-7-10-17-8-4-3-5-9-17/h3-6,8-9,11-12,14-16H,7,10,13H2,1-2H3,(H,22,26)/t16-/m1/s1
• InChIKey: DRTHFWAHDBVOPO-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R)-1-(3-methoxyphenyl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1R)-1-(3-methoxyphenyl)ethyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(1R)-1-(3-methoxyphenyl)ethyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.805456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9214764
• LogD (pH = 7.4): 3.9214613
• Log P: 3.9214766
• 摩尔折射率: 116.3847 cm^3
• 极化性: 39.85555 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.39
• LOG S: -5.78
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7