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

• ChemBase编号: 569774
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H26N6O2/c1-25-14-16(13-23-25)15-26-11-8-17(9-12-26)27-20(7-10-22-27)24-21(28)18-5-3-4-6-19(18)29-2/h3-7,10,13-14,17H,8-9,11-12,15H2,1-2H3,(H,24,28)
• InChIKey: KLNJGSBACBNOKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.29169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8163826
• LogD (pH = 7.4): 0.94170344
• Log P: 1.6037498
• 摩尔折射率: 135.1785 cm^3
• 极化性: 42.200214 Å^3
• 极化表面积: 77.21 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: 7
• 质子供体: 1
• Log P: 1.16
• LOG S: -4.48
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5