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

• ChemBase编号: 673281
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C16H20N6O2/c1-12-4-2-3-5-13(12)10-22-11-14(19-20-22)15(23)17-6-8-21-9-7-18-16(21)24/h2-5,11H,6-10H2,1H3,(H,17,23)(H,18,24)
• InChIKey: DCLMAIMHKVPQEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.690432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6824353
• LogD (pH = 7.4): 0.68241596
• Log P: 0.6824357
• 摩尔折射率: 100.47 cm^3
• 极化性: 33.102226 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -4.26
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 6