4-[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-1-(3-fluoropropyl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 528155
• 分子式: C19H24FN3
• 平均质量: 313.4123632
• 单一同位素质量: 313.195426
• SMILES: n1(ncc(c1)C1=CCN(CC1)CCCF)c1cc(c(cc1)C)C
• Canonical SMILES: FCCCN1CCC(=CC1)c1cnn(c1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H24FN3/c1-15-4-5-19(12-16(15)2)23-14-18(13-21-23)17-6-10-22(11-7-17)9-3-8-20/h4-6,12-14H,3,7-11H2,1-2H3
• InChIKey: DGAFBWSEBLLFSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-1-(3-fluoropropyl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-1-(3-fluoropropyl)-3,6-dihydro-2H-pyridine
• 别名: 4-[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-1-(3-fluoropropyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9895759
• LogD (pH = 7.4): 2.7602212
• Log P: 3.7240307
• 摩尔折射率: 95.3794 cm^3
• 极化性: 35.98074 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.89
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4