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

• ChemBase编号: 533308
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)NCc1n(ccn1)C
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)NCc1nccn1C
• InChI: InChI=1S/C16H24N6O/c1-21-10-8-17-15(21)11-18-16(23)14-12-22(20-19-14)9-7-13-5-3-2-4-6-13/h8,10,12-13H,2-7,9,11H2,1H3,(H,18,23)
• InChIKey: XVNURXQJUCTLMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.645626
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3122958
• LogD (pH = 7.4): 1.8462197
• Log P: 1.8641405
• 摩尔折射率: 99.1356 cm^3
• 极化性: 33.06489 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.84
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6