4-(4-phenyl-1H-pyrazol-5-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine

• ChemBase编号: 618064
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)c3ccccc3)CC2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C22H25N5O/c28-22(19-15-24-27-11-5-4-8-20(19)27)26-12-9-17(10-13-26)21-18(14-23-25-21)16-6-2-1-3-7-16/h1-3,6-7,14-15,17H,4-5,8-13H2,(H,23,25)
• InChIKey: FZDZDXPSYNACMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-phenyl-1H-pyrazol-5-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 4-(4-phenyl-2H-pyrazol-3-yl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• 别名: 3-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4567592
• LogD (pH = 7.4): 2.4568624
• Log P: 2.4568636
• 摩尔折射率: 121.94 cm^3
• 极化性: 42.283985 Å^3
• 极化表面积: 66.81 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: 2.47
• LOG S: -4.05
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3