N-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 431088
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: n1(ncc(c1)C(NC(=O)C1(COC)CCC1)C)c1c(F)cccc1
• Canonical SMILES: COCC1(CCC1)C(=O)NC(c1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C18H22FN3O2/c1-13(21-17(23)18(12-24-2)8-5-9-18)14-10-20-22(11-14)16-7-4-3-6-15(16)19/h3-4,6-7,10-11,13H,5,8-9,12H2,1-2H3,(H,21,23)
• InChIKey: RADKSKQVKGGJCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-{1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-{1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]ethyl}-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.61942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7056627
• LogD (pH = 7.4): 2.7056904
• Log P: 2.7056909
• 摩尔折射率: 89.9992 cm^3
• 极化性: 34.81864 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: 2.74
• LOG S: -3.95
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6