N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 550224
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H18N6O/c23-16(18-8-6-14-10-17-12-19-14)15-11-22(21-20-15)9-7-13-4-2-1-3-5-13/h1-5,10-12H,6-9H2,(H,17,19)(H,18,23)
• InChIKey: HLRNJDLVRPINJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.708978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.62892
• LogD (pH = 7.4): 1.3659742
• Log P: 1.4180188
• 摩尔折射率: 98.0337 cm^3
• 极化性: 32.329998 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.84
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7