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

• ChemBase编号: 321762
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2n(ccn2)CC)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C22H28N6O/c1-3-27-15-12-23-21(27)16-26-13-9-18(10-14-26)28-20(8-11-24-28)25-22(29)19-7-5-4-6-17(19)2/h4-8,11-12,15,18H,3,9-10,13-14,16H2,1-2H3,(H,25,29)
• InChIKey: FSMVAHOUUJNMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide
• IUPAC传统名: N-(2-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methylbenzamide
• 别名: N-(1-{1-[(1-ethyl-1H-imidazol-2-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): 0.9240366
• LogD (pH = 7.4): 2.2225492
• Log P: 2.3821628
• 摩尔折射率: 126.7802 cm^3
• 极化性: 43.28661 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: 1.55
• LOG S: -5.05
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5