4-(4-fluorophenyl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 504739
• 分子式: C20H19FN4O
• 平均质量: 350.3894632
• 单一同位素质量: 350.15428947
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C20H19FN4O/c1-24-10-2-3-19(24)17-13-18(23-22-17)20(26)25-11-8-15(9-12-25)14-4-6-16(21)7-5-14/h2-8,10,13H,9,11-12H2,1H3,(H,22,23)
• InChIKey: NLVBTGRIIKTLMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carbonyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-[5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carbonyl]-3,6-dihydro-2H-pyridine
• 别名: 4-(4-fluorophenyl)-1-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 9.343318
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0549414
• LogD (pH = 7.4): 3.050213
• Log P: 3.0550127
• 摩尔折射率: 100.4899 cm^3
• 极化性: 37.939285 Å^3
• 极化表面积: 53.92 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: 1.81
• LOG S: -3.3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3