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

• ChemBase编号: 349810
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1(c(nnc1)CNC(=O)C1(COC)CCC1)C1CCCCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H26N4O2/c1-22-11-16(8-5-9-16)15(21)17-10-14-19-18-12-20(14)13-6-3-2-4-7-13/h12-13H,2-11H2,1H3,(H,17,21)
• InChIKey: CUBKKQLEKWXSLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.304546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0776749
• LogD (pH = 7.4): 1.0777849
• Log P: 1.0777868
• 摩尔折射率: 85.4112 cm^3
• 极化性: 32.43015 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 0.69
• LOG S: -2.02
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6