1-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-3-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 678655
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N1CCCC(C1)c1[nH]ccn1)C
• InChI: InChI=1S/C20H22FN5O/c1-13-18(14(2)26(24-13)17-7-5-16(21)6-8-17)20(27)25-11-3-4-15(12-25)19-22-9-10-23-19/h5-10,15H,3-4,11-12H2,1-2H3,(H,22,23)
• InChIKey: HNLLECHEJKAGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-3-(1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-3-(1H-imidazol-2-yl)piperidine
• 别名: 1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-3-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5046805
• LogD (pH = 7.4): 2.2181659
• Log P: 2.2608945
• 摩尔折射率: 102.2868 cm^3
• 极化性: 38.321945 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.31
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3