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

• ChemBase编号: 613798
• 分子式: C11H18N4O2
• 平均质量: 238.28622
• 单一同位素质量: 238.14297584
• SMILES: c1(ncn[nH]1)C(=O)N(CCC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1ncn[nH]1)CCC1CCCCO1
• InChI: InChI=1S/C11H18N4O2/c1-15(11(16)10-12-8-13-14-10)6-5-9-4-2-3-7-17-9/h8-9H,2-7H2,1H3,(H,12,13,14)
• InChIKey: QZYLKKIMVIRNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(oxan-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[2-(oxan-2-yl)ethyl]-2H-1,2,4-triazole-3-carboxamide
• 别名: N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1695175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.107600674
• LogD (pH = 7.4): -0.9147801
• Log P: 0.18956491
• 摩尔折射率: 64.9896 cm^3
• 极化性: 23.860714 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.41
• LOG S: -1.9
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4