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

• ChemBase编号: 739521
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C23H23N5O/c1-16-5-4-6-18(13-16)19-14-24-26-22(19)17-8-11-27(12-9-17)23(29)20-15-25-28-10-3-2-7-21(20)28/h2-7,10,13-15,17H,8-9,11-12H2,1H3,(H,24,26)
• InChIKey: QANGJDGBWMBMIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3791656
• LogD (pH = 7.4): 3.3792417
• Log P: 3.3792427
• 摩尔折射率: 125.4546 cm^3
• 极化性: 44.408726 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: 2.96
• LOG S: -4.54
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3