[(3-fluoro-2-methylphenyl)methyl](methyl)[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase编号: 817928
• 分子式: C15H20FN3
• 平均质量: 261.3378032
• 单一同位素质量: 261.16412588
• SMILES: n1n(ccc1)CCCN(Cc1c(c(F)ccc1)C)C
• Canonical SMILES: CN(Cc1cccc(c1C)F)CCCn1cccn1
• InChI: InChI=1S/C15H20FN3/c1-13-14(6-3-7-15(13)16)12-18(2)9-5-11-19-10-4-8-17-19/h3-4,6-8,10H,5,9,11-12H2,1-2H3
• InChIKey: DPMKMSJMRKFDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-fluoro-2-methylphenyl)methyl](methyl)[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC传统名: [(3-fluoro-2-methylphenyl)methyl](methyl)[3-(pyrazol-1-yl)propyl]amine
• 别名: (3-fluoro-2-methylbenzyl)methyl[3-(1H-pyrazol-1-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.34523606
• LogD (pH = 7.4): 1.244089
• Log P: 2.8603065
• 摩尔折射率: 87.7161 cm^3
• 极化性: 28.795355 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -2.63
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6