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

• ChemBase编号: 357368
• 分子式: C20H18FN3OS
• 平均质量: 367.4398232
• 单一同位素质量: 367.11546143
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C20H18FN3OS/c1-13-2-7-19(26-13)17-12-18(23-22-17)20(25)24-10-8-15(9-11-24)14-3-5-16(21)6-4-14/h2-8,12H,9-11H2,1H3,(H,22,23)
• InChIKey: ASQURTNPXTVJST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.960367
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.254309
• LogD (pH = 7.4): 4.2429624
• Log P: 4.2544603
• 摩尔折射率: 102.9031 cm^3
• 极化性: 38.907673 Å^3
• 极化表面积: 48.99 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: 2.95
• LOG S: -4.4
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3