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

• ChemBase编号: 541043
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N1CCC(CC1)c1nccn1C)C
• InChI: InChI=1S/C21H24FN5O/c1-14-19(15(2)27(24-14)18-6-4-17(22)5-7-18)21(28)26-11-8-16(9-12-26)20-23-10-13-25(20)3/h4-7,10,13,16H,8-9,11-12H2,1-3H3
• InChIKey: IBQOEHZPZPLHHZ-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]-4-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-4-(1-methylimidazol-2-yl)piperidine
• 别名: 1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-4-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6325783
• LogD (pH = 7.4): 2.2960272
• Log P: 2.328663
• 摩尔折射率: 107.3375 cm^3
• 极化性: 40.079556 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 1.87
• LOG S: -3.58
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3