1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 369648
• 分子式: C26H26FN5O
• 平均质量: 443.5159432
• 单一同位素质量: 443.2121387
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CC(c3c(c4cc(F)ccc4)cn[nH]3)CCC2)cc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C26H26FN5O/c1-17-13-18(2)32(30-17)23-10-8-19(9-11-23)26(33)31-12-4-6-21(16-31)25-24(15-28-29-25)20-5-3-7-22(27)14-20/h3,5,7-11,13-15,21H,4,6,12,16H2,1-2H3,(H,28,29)
• InChIKey: XSDKVDCMMVJOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 13.929642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.935513
• LogD (pH = 7.4): 3.9368753
• Log P: 3.9368927
• 摩尔折射率: 128.714 cm^3
• 极化性: 49.24254 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -8.45
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4