[(5-tert-butyl-1H-pyrazol-3-yl)methyl][(2-fluorophenyl)methyl](2-methoxyethyl)amine

• ChemBase编号: 454694
• 分子式: C18H26FN3O
• 平均质量: 319.4169432
• 单一同位素质量: 319.20599069
• SMILES: c1([nH]nc(c1)CN(Cc1c(F)cccc1)CCOC)C(C)(C)C
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H26FN3O/c1-18(2,3)17-11-15(20-21-17)13-22(9-10-23-4)12-14-7-5-6-8-16(14)19/h5-8,11H,9-10,12-13H2,1-4H3,(H,20,21)
• InChIKey: QKSKYXXYRMQRFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl][(2-fluorophenyl)methyl](2-methoxyethyl)amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl][(2-fluorophenyl)methyl](2-methoxyethyl)amine
• 别名: N-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-N-(2-fluorobenzyl)-2-methoxyethanamine

理论计算性质

JChem

• Acid pKa: 13.914914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0153065
• LogD (pH = 7.4): 3.570934
• Log P: 3.5855553
• 摩尔折射率: 92.1818 cm^3
• 极化性: 35.086636 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -3.63
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 8