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

• ChemBase编号: 614279
• 分子式: C16H18FN3
• 平均质量: 271.3326232
• 单一同位素质量: 271.14847581
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3/c1-12-6-8-20(9-7-12)11-14-10-18-19-16(14)13-2-4-15(17)5-3-13/h2-6,10H,7-9,11H2,1H3,(H,18,19)
• InChIKey: WPANPLCFYLBTKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501272
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.41453412
• LogD (pH = 7.4): 2.1673677
• Log P: 3.2823174
• 摩尔折射率: 80.6553 cm^3
• 极化性: 31.189281 Å^3
• 极化表面积: 31.92 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: 1
• Log P: 3.09
• LOG S: -2.81
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3