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

• ChemBase编号: 329854
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C21H24FN5O/c1-15-23-10-13-26(15)12-9-18-4-2-3-11-27(18)21(28)20-14-19(24-25-20)16-5-7-17(22)8-6-16/h5-8,10,13-14,18H,2-4,9,11-12H2,1H3,(H,24,25)
• InChIKey: HTAARILHAGTHFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.403832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6583422
• LogD (pH = 7.4): 2.4221256
• Log P: 2.6712856
• 摩尔折射率: 106.5341 cm^3
• 极化性: 40.909374 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.9
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5