N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 662365
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C15H22N6O2/c1-11-8-13(23-19-11)9-17-15(22)14-10-21(20-18-14)7-5-12-4-2-3-6-16-12/h8,10,12,16H,2-7,9H2,1H3,(H,17,22)
• InChIKey: RFKAETYCXBPURR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4576
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.006494
• LogD (pH = 7.4): -2.5887077
• Log P: 0.0056818156
• 摩尔折射率: 96.8471 cm^3
• 极化性: 31.9615 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: -0.37
• LOG S: -2.52
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6