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

• ChemBase编号: 729375
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: n1c(n[nH]c1CNC(=O)C1CCC(CC1)CC)C1CC1
• Canonical SMILES: CCC1CCC(CC1)C(=O)NCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C15H24N4O/c1-2-10-3-5-12(6-4-10)15(20)16-9-13-17-14(19-18-13)11-7-8-11/h10-12H,2-9H2,1H3,(H,16,20)(H,17,18,19)
• InChIKey: XGYUMVOYCVFJJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9310555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7431056
• LogD (pH = 7.4): 2.6362178
• Log P: 2.7447078
• 摩尔折射率: 78.5391 cm^3
• 极化性: 29.872122 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.46
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5