N-[(3-benzyl-1H-1,2,4-triazol-5-yl)methyl]-4-ethylcyclohexane-1-carboxamide

• ChemBase编号: 504017
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(n[nH]c1CNC(=O)C1CCC(CC1)CC)Cc1ccccc1
• Canonical SMILES: CCC1CCC(CC1)C(=O)NCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-2-14-8-10-16(11-9-14)19(24)20-13-18-21-17(22-23-18)12-15-6-4-3-5-7-15/h3-7,14,16H,2,8-13H2,1H3,(H,20,24)(H,21,22,23)
• InChIKey: HYNIPXYMDCRESK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.974168
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8354497
• LogD (pH = 7.4): 3.8245273
• Log P: 3.835628
• 摩尔折射率: 95.8618 cm^3
• 极化性: 36.499615 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.52
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6