4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]piperidine

• ChemBase编号: 587442
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: C1(C(=O)N2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)(CC1)Cn1cncc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1(CC1)Cn1cncc1
• InChI: InChI=1S/C22H24FN5O/c23-18-3-1-2-17(12-18)19-13-25-26-20(19)16-4-9-28(10-5-16)21(29)22(6-7-22)14-27-11-8-24-15-27/h1-3,8,11-13,15-16H,4-7,9-10,14H2,(H,25,26)
• InChIKey: ZLVLOLRENSXXDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[1-(1H-imidazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• IUPAC传统名: 4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-[1-(imidazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 13.982628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7444663
• LogD (pH = 7.4): 2.2088377
• Log P: 2.27648
• 摩尔折射率: 109.3625 cm^3
• 极化性: 42.30971 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: 2.24
• LOG S: -3.98
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5