1-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 361475
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NCC1CCCO1
• InChI: InChI=1S/C16H20N4O2/c1-12-5-2-3-6-13(12)10-20-11-15(18-19-20)16(21)17-9-14-7-4-8-22-14/h2-3,5-6,11,14H,4,7-10H2,1H3,(H,17,21)
• InChIKey: CQESNQTYNIGFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-methylphenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-N-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.689438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.13688
• LogD (pH = 7.4): 2.1368606
• Log P: 2.1368802
• 摩尔折射率: 94.83 cm^3
• 极化性: 31.411589 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.82
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5