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

• ChemBase编号: 637863
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)CC)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C22H28N6O/c1-3-27-16-18(14-24-27)15-26-12-9-19(10-13-26)28-21(8-11-23-28)25-22(29)20-7-5-4-6-17(20)2/h4-8,11,14,16,19H,3,9-10,12-13,15H2,1-2H3,(H,25,29)
• InChIKey: BOJYSIQANCUBSU-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)-2-methylbenzamide
• IUPAC传统名: N-(2-{1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methylbenzamide
• 别名: N-(1-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.271534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26176924
• LogD (pH = 7.4): 2.0117676
• Log P: 2.6316504
• 摩尔折射率: 138.5051 cm^3
• 极化性: 43.279106 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: 1.82
• LOG S: -5.28
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5