N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 372112
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1c(onc1C)C
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1c(C)noc1C
• InChI: InChI=1S/C16H24N6O2/c1-11-14(12(2)24-20-11)9-18-16(23)15-10-22(21-19-15)8-6-13-5-3-4-7-17-13/h10,13,17H,3-9H2,1-2H3,(H,18,23)
• InChIKey: RXUDRTMEZSVURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.676647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.727039
• LogD (pH = 7.4): -2.3111625
• Log P: 0.5060363
• 摩尔折射率: 102.1193 cm^3
• 极化性: 33.716793 Å^3
• 极化表面积: 97.87 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: 6
• 质子供体: 2
• Log P: 0.09
• LOG S: -3.01
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6