[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl][(2-fluoro-5-methoxyphenyl)methyl]methylamine

• ChemBase编号: 697721
• 分子式: C17H24FN3O
• 平均质量: 305.3903632
• 单一同位素质量: 305.19034062
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1c(ccc(c1)OC)F)C)C
• Canonical SMILES: COc1ccc(c(c1)CN(CCCc1c(C)n[nH]c1C)C)F
• InChI: InChI=1S/C17H24FN3O/c1-12-16(13(2)20-19-12)6-5-9-21(3)11-14-10-15(22-4)7-8-17(14)18/h7-8,10H,5-6,9,11H2,1-4H3,(H,19,20)
• InChIKey: AUALVKUEIIAHLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl][(2-fluoro-5-methoxyphenyl)methyl]methylamine
• IUPAC传统名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl][(2-fluoro-5-methoxyphenyl)methyl]methylamine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-fluoro-5-methoxybenzyl)-N-methylpropan-1-amine

理论计算性质

JChem

• Acid pKa: 16.410479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45282397
• LogD (pH = 7.4): 2.2262616
• Log P: 2.9924917
• 摩尔折射率: 88.6775 cm^3
• 极化性: 33.07731 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.59
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 7