N-(1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

• ChemBase编号: 562788
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)CC)CC1)NC(=O)CCOc1ccccc1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C23H30N6O2/c1-2-28-18-19(16-25-28)17-27-13-9-20(10-14-27)29-22(8-12-24-29)26-23(30)11-15-31-21-6-4-3-5-7-21/h3-8,12,16,18,20H,2,9-11,13-15,17H2,1H3,(H,26,30)
• InChIKey: ZYMRASLJMQFPCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.469346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35286534
• LogD (pH = 7.4): 1.3973032
• Log P: 2.0179708
• 摩尔折射率: 143.4549 cm^3
• 极化性: 45.90289 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.09
• LOG S: -5.5
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 8