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

• ChemBase编号: 667321
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]nc(c2)C)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C21H26N6O2/c1-15-13-17(25-24-15)14-26-11-8-18(9-12-26)27-20(7-10-22-27)23-21(28)16-3-5-19(29-2)6-4-16/h3-7,10,13,18H,8-9,11-12,14H2,1-2H3,(H,23,28)(H,24,25)
• InChIKey: CKEOUXMSMGULAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.74983
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4689487
• LogD (pH = 7.4): 1.1723222
• Log P: 1.5314449
• 摩尔折射率: 124.4315 cm^3
• 极化性: 42.198746 Å^3
• 极化表面积: 88.07 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: 2
• Log P: 1.48
• LOG S: -4.53
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 5