1-(cyclohexylmethyl)-N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 759468
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C18H28N6O/c1-2-17-19-10-12-23(17)11-6-9-20-18(25)16-14-24(22-21-16)13-15-7-4-3-5-8-15/h10,12,14-15H,2-9,11,13H2,1H3,(H,20,25)
• InChIKey: FQLKFWMEJXAOJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[3-(2-ethylimidazol-1-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.731337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3906945
• LogD (pH = 7.4): 2.1871243
• Log P: 2.3851671
• 摩尔折射率: 108.54 cm^3
• 极化性: 36.740456 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.04
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8