N-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-4-(pyridin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 851928
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(n(ncc1)C(c1ccccc1)C)NC(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Nc1ccnn1C(c1ccccc1)C
• InChI: InChI=1S/C22H25N5O/c1-17(18-5-3-2-4-6-18)27-21(9-14-24-27)25-22(28)26-15-10-20(11-16-26)19-7-12-23-13-8-19/h2-9,12-14,17,20H,10-11,15-16H2,1H3,(H,25,28)
• InChIKey: AFKDWFKKKWLLHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-4-(pyridin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(1-phenylethyl)pyrazol-3-yl]-4-(pyridin-4-yl)piperidine-1-carboxamide
• 别名: N-[1-(1-phenylethyl)-1H-pyrazol-5-yl]-4-pyridin-4-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.18503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9212806
• LogD (pH = 7.4): 3.0347614
• Log P: 3.0364788
• 摩尔折射率: 121.2079 cm^3
• 极化性: 41.67913 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.81
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4