{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 669950
• 分子式: C17H20FN5O
• 平均质量: 329.3720032
• 单一同位素质量: 329.16518851
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(Cc1n(ccn1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(Cc1nccn1C)C
• InChI: InChI=1S/C17H20FN5O/c1-22(11-16-19-6-7-23(16)2)10-12-9-20-21-17(12)14-5-4-13(24-3)8-15(14)18/h4-9H,10-11H2,1-3H3,(H,20,21)
• InChIKey: AEBOGVTVQJBSFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.208085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9265391
• LogD (pH = 7.4): 2.042944
• Log P: 2.1397786
• 摩尔折射率: 91.523 cm^3
• 极化性: 35.470387 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.58
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 6