4-(4-fluorophenyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 397599
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: c1(C(=O)N2CC=C(c3ccc(cc3)F)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O/c1-2-3-17-16(12-20-21-17)18(23)22-10-8-14(9-11-22)13-4-6-15(19)7-5-13/h4-8,12H,2-3,9-11H2,1H3,(H,20,21)
• InChIKey: YFSPLOCBKXVCPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.446384
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1546996
• LogD (pH = 7.4): 3.1548088
• Log P: 3.1548493
• 摩尔折射率: 90.1346 cm^3
• 极化性: 32.983597 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.96
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4