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

• ChemBase编号: 613278
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NC(c1nc([nH]n1)C)C
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C16H25N7O/c1-11(15-18-12(2)19-21-15)17-16(24)14-10-23(22-20-14)9-8-13-6-4-3-5-7-13/h10-11,13H,3-9H2,1-2H3,(H,17,24)(H,18,19,21)
• InChIKey: HVCRYAASVCNSST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.025757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1670678
• LogD (pH = 7.4): 2.1576042
• Log P: 2.1674788
• 摩尔折射率: 103.2639 cm^3
• 极化性: 34.0417 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.62
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6