3-(4-phenyl-1H-pyrazol-5-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine

• ChemBase编号: 643260
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)c3ccccc3)CCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H21N5O/c28-22(19-14-24-27-12-5-4-10-20(19)27)26-11-6-9-17(15-26)21-18(13-23-25-21)16-7-2-1-3-8-16/h1-5,7-8,10,12-14,17H,6,9,11,15H2,(H,23,25)
• InChIKey: ZZPITKHWGYPICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-phenyl-1H-pyrazol-5-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 3-(4-phenyl-2H-pyrazol-3-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• 别名: 3-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• Acid pKa: 14.236489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9073014
• LogD (pH = 7.4): 2.907377
• Log P: 2.9073782
• 摩尔折射率: 120.3146 cm^3
• 极化性: 42.6428 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.05
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3