2-methoxy-N-(1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 574600
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H28N6O2/c1-26-15-17(14-24-26)16-27-12-9-19(10-13-27)28-20(8-11-23-28)25-22(29)21(30-2)18-6-4-3-5-7-18/h3-8,11,14-15,19,21H,9-10,12-13,16H2,1-2H3,(H,25,29)
• InChIKey: TVGVIFXHFMTKJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7507198
• LogD (pH = 7.4): 1.0073853
• Log P: 1.6695545
• 摩尔折射率: 138.8561 cm^3
• 极化性: 44.071926 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.99
• LOG S: -4.48
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6