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

• ChemBase编号: 405953
• 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(CCC1(O)CCCC1)C
• Canonical SMILES: CN(C(=O)c1ncn[nH]1)CCC1(O)CCCC1
• InChI: InChI=1S/C11H18N4O2/c1-15(10(16)9-12-8-13-14-9)7-6-11(17)4-2-3-5-11/h8,17H,2-7H2,1H3,(H,12,13,14)
• InChIKey: RHMPUIFKXODPNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.169509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16718997
• LogD (pH = 7.4): -1.189575
• Log P: -0.08522421
• 摩尔折射率: 64.729 cm^3
• 极化性: 23.791683 Å^3
• 极化表面积: 82.11 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: 2
• Log P: -0.47
• LOG S: -1.85
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4