5-(2-fluorophenoxymethyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 558613
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N(CC1(CO)CCC1)C
• Canonical SMILES: OCC1(CCC1)CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)C
• InChI: InChI=1S/C18H22FN3O3/c1-22(11-18(12-23)7-4-8-18)17(24)15-9-13(20-21-15)10-25-16-6-3-2-5-14(16)19/h2-3,5-6,9,23H,4,7-8,10-12H2,1H3,(H,20,21)
• InChIKey: ZBIZWHDTUSXETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.08775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9131409
• LogD (pH = 7.4): 1.9122845
• Log P: 1.913153
• 摩尔折射率: 92.1307 cm^3
• 极化性: 34.598095 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.21
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 7