1-(methoxymethyl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 394329
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1(nccc1)c1c(CNC(=O)C2(COC)CCC2)cccc1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C17H21N3O2/c1-22-13-17(8-4-9-17)16(21)18-12-14-6-2-3-7-15(14)20-11-5-10-19-20/h2-3,5-7,10-11H,4,8-9,12-13H2,1H3,(H,18,21)
• InChIKey: UECZWEPBTDQNQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-{[2-(pyrazol-1-yl)phenyl]methyl}cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[2-(1H-pyrazol-1-yl)benzyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.38898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.146357
• LogD (pH = 7.4): 2.146413
• Log P: 2.1464138
• 摩尔折射率: 85.364 cm^3
• 极化性: 33.30492 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.08
• LOG S: -3.16
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6