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

• ChemBase编号: 491546
• 分子式: C14H21N7O2
• 平均质量: 319.36224
• 单一同位素质量: 319.17567295
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C14H21N7O2/c1-11-8-12(18-23-11)9-16-14(22)13-10-21(19-17-13)7-6-20-4-2-15-3-5-20/h8,10,15H,2-7,9H2,1H3,(H,16,22)
• InChIKey: JMSUPGSTEXPRFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.46719
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8134649
• LogD (pH = 7.4): -2.4909105
• Log P: -0.66683537
• 摩尔折射率: 96.3781 cm^3
• 极化性: 31.664335 Å^3
• 极化表面积: 101.11 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: 7
• 质子供体: 2
• Log P: -1.43
• LOG S: -1.62
• 极化表面积: 101.11 Å^2
• 可自由旋转的化学键: 6