1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 602176
• 分子式: C25H25FN6O
• 平均质量: 444.5040032
• 单一同位素质量: 444.20738767
• SMILES: n1(ncc(c1)CN1CCC(C(=O)Nc2ccc(n3nccc3)cc2)CC1)c1cc(F)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cnn(c1)c1cccc(c1)F)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H25FN6O/c26-21-3-1-4-24(15-21)32-18-19(16-28-32)17-30-13-9-20(10-14-30)25(33)29-22-5-7-23(8-6-22)31-12-2-11-27-31/h1-8,11-12,15-16,18,20H,9-10,13-14,17H2,(H,29,33)
• InChIKey: XQCDDJGYBVGZJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-N-[4-(pyrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[4-(1H-pyrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.208531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1886173
• LogD (pH = 7.4): 2.959977
• Log P: 3.7363942
• 摩尔折射率: 128.1997 cm^3
• 极化性: 48.60731 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.83
• LOG S: -6.43
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6