4-phenyl-1-(3-propyl-1H-pyrazole-5-carbonyl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 685348
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(C(=O)N2CC=C(CC2)c2ccccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C18H21N3O/c1-2-6-16-13-17(20-19-16)18(22)21-11-9-15(10-12-21)14-7-4-3-5-8-14/h3-5,7-9,13H,2,6,10-12H2,1H3,(H,19,20)
• InChIKey: RAEUSYRMIHFHDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-(3-propyl-1H-pyrazole-5-carbonyl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-phenyl-1-(5-propyl-2H-pyrazole-3-carbonyl)-3,6-dihydro-2H-pyridine
• 别名: 4-phenyl-1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 9.7642
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9320042
• LogD (pH = 7.4): 2.9303195
• Log P: 2.9321485
• 摩尔折射率: 89.7957 cm^3
• 极化性: 33.326637 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: 3.17
• LOG S: -4.06
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4