N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide

• ChemBase编号: 778319
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(c([nH]nc1)c1ccc(cc1)F)CN(C(=O)C1(COC)CCC1)C
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1cn[nH]c1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN3O2/c1-22(17(23)18(12-24-2)8-3-9-18)11-14-10-20-21-16(14)13-4-6-15(19)7-5-13/h4-7,10H,3,8-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: RSODOQFRVFZTBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-1-(methoxymethyl)-N-methylcyclobutane-1-carboxamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(methoxymethyl)-N-methylcyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.587797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2982814
• LogD (pH = 7.4): 2.298355
• Log P: 2.298384
• 摩尔折射率: 90.8165 cm^3
• 极化性: 35.470287 Å^3
• 极化表面积: 58.22 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: 2.32
• LOG S: -3.6
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6