1-(cyclohexylmethyl)-N-(oxolan-3-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 318464
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NC1CCOC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NC1COCC1
• InChI: InChI=1S/C14H22N4O2/c19-14(15-12-6-7-20-10-12)13-9-18(17-16-13)8-11-4-2-1-3-5-11/h9,11-12H,1-8,10H2,(H,15,19)
• InChIKey: HDRUSLOPGHERCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-(oxolan-3-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-(oxolan-3-yl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(tetrahydro-3-furanyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.81252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.495906
• LogD (pH = 7.4): 1.4958915
• Log P: 1.4959064
• 摩尔折射率: 86.2766 cm^3
• 极化性: 28.562107 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.32
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4