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

• ChemBase编号: 452523
• 分子式: C22H22FN3
• 平均质量: 347.4285832
• 单一同位素质量: 347.17977594
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1CC=C(CC1)c1ccccc1
• Canonical SMILES: Cn1nc(c(c1)CN1CCC(=CC1)c1ccccc1)c1ccccc1F
• InChI: InChI=1S/C22H22FN3/c1-25-15-19(22(24-25)20-9-5-6-10-21(20)23)16-26-13-11-18(12-14-26)17-7-3-2-4-8-17/h2-11,15H,12-14,16H2,1H3
• InChIKey: NHEXBJLFVKLLPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-phenyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-{[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}-4-phenyl-3,6-dihydro-2H-pyridine
• 别名: 1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-phenyl-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): 2.0796402
• LogD (pH = 7.4): 3.8532481
• Log P: 4.6785307
• 摩尔折射率: 115.9663 cm^3
• 极化性: 40.81778 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.57
• LOG S: -5.32
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4