1-(methoxymethyl)-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carboxamide

• ChemBase编号: 681049
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: [nH]1c(nnc1CNC(=O)C1(COC)CCC1)c1ccccc1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C16H20N4O2/c1-22-11-16(8-5-9-16)15(21)17-10-13-18-14(20-19-13)12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,17,21)(H,18,19,20)
• InChIKey: NYKHDOOUQJXPIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.204173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0794092
• LogD (pH = 7.4): 1.0736767
• Log P: 1.0796105
• 摩尔折射率: 94.6019 cm^3
• 极化性: 32.43577 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.19
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6