2-chloro-N-(1-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 454438
• 分子式: C22H27ClN6O
• 平均质量: 426.94238
• 单一同位素质量: 426.19348719
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n(nc2)CC)C)CC1)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H27ClN6O/c1-3-28-16(2)17(14-25-28)15-27-12-9-18(10-13-27)29-21(8-11-24-29)26-22(30)19-6-4-5-7-20(19)23/h4-8,11,14,18H,3,9-10,12-13,15H2,1-2H3,(H,26,30)
• InChIKey: FFIXQWFWYGWTHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.209943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33947754
• LogD (pH = 7.4): 2.1126049
• Log P: 2.921835
• 摩尔折射率: 143.4184 cm^3
• 极化性: 45.17037 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.79
• LOG S: -5.8
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5