N-[1-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 449591
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)c2cc(F)ccc2)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C20H23FN6O/c1-15(28)24-20-5-8-22-27(20)18-6-9-25(10-7-18)13-16-12-23-26(14-16)19-4-2-3-17(21)11-19/h2-5,8,11-12,14,18H,6-7,9-10,13H2,1H3,(H,24,28)
• InChIKey: PHDKPORDYUZFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: N-[2-(1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}piperidin-4-yl)pyrazol-3-yl]acetamide
• 别名: N-[1-(1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.613116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68612814
• LogD (pH = 7.4): 1.0679535
• Log P: 1.707907
• 摩尔折射率: 117.7195 cm^3
• 极化性: 40.119045 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.26
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5