N-benzyl-N-(cyclobutylmethyl)-1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 426442
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1ccccc1)CC1CCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N(Cc1ccccc1)CC1CCC1
• InChI: InChI=1S/C22H30N4O/c27-22(21-17-26(24-23-21)16-20-10-5-2-6-11-20)25(15-19-12-7-13-19)14-18-8-3-1-4-9-18/h1,3-4,8-9,17,19-20H,2,5-7,10-16H2
• InChIKey: HNNHVGILKRUMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclobutylmethyl)-1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-benzyl-N-(cyclobutylmethyl)-1-(cyclohexylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-benzyl-N-(cyclobutylmethyl)-1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.767975
• LogD (pH = 7.4): 4.7679753
• Log P: 4.7679753
• 摩尔折射率: 118.7188 cm^3
• 极化性: 41.095726 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.76
• LOG S: -5.0
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7