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

• ChemBase编号: 759106
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]c(nc2C)CC)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1OC)C
• InChI: InChI=1S/C23H30N6O2/c1-4-21-25-16(2)19(26-21)15-28-13-10-17(11-14-28)29-22(9-12-24-29)27-23(30)18-7-5-6-8-20(18)31-3/h5-9,12,17H,4,10-11,13-15H2,1-3H3,(H,25,26)(H,27,30)
• InChIKey: WRWHYLSCDMVWLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.263389
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.86272115
• LogD (pH = 7.4): 1.2964003
• Log P: 1.9323915
• 摩尔折射率: 132.7665 cm^3
• 极化性: 45.81321 Å^3
• 极化表面积: 88.07 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: 6
• 质子供体: 2
• Log P: 1.89
• LOG S: -5.13
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5