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

• ChemBase编号: 517431
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C16H20N6O2/c23-15(17-7-10-21-11-8-18-16(21)24)14-12-22(20-19-14)9-6-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,17,23)(H,18,24)
• InChIKey: PROKIBARHAMUOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.699169
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4576751
• LogD (pH = 7.4): 0.45765617
• Log P: 0.4576755
• 摩尔折射率: 100.1838 cm^3
• 极化性: 33.103626 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -4.68
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7