1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 460973
• 分子式: C16H18FN3
• 平均质量: 271.3326232
• 单一同位素质量: 271.14847581
• SMILES: n1(ncc(c1)CN1CC=C(CC1)C)c1cc(F)ccc1
• Canonical SMILES: CC1=CCN(CC1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C16H18FN3/c1-13-5-7-19(8-6-13)11-14-10-18-20(12-14)16-4-2-3-15(17)9-16/h2-5,9-10,12H,6-8,11H2,1H3
• InChIKey: NJVNXTHEXZOGDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-4-methyl-3,6-dihydro-2H-pyridine
• 别名: 1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-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): 0.5930945
• LogD (pH = 7.4): 2.3535995
• Log P: 3.0308762
• 摩尔折射率: 80.5654 cm^3
• 极化性: 30.502396 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -2.82
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3