2-methoxy-N-(1-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 829080
• 分子式: C22H26N6O3
• 平均质量: 422.48024
• 单一同位素质量: 422.20663872
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cn2nc(cc2)C)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C22H26N6O3/c1-16-8-14-27(25-16)15-21(29)26-12-9-17(10-13-26)28-20(7-11-23-28)24-22(30)18-5-3-4-6-19(18)31-2/h3-8,11,14,17H,9-10,12-13,15H2,1-2H3,(H,24,30)
• InChIKey: QGVSQJDXUGGQBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.291686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91116035
• LogD (pH = 7.4): 0.91210335
• Log P: 0.91211593
• 摩尔折射率: 138.9275 cm^3
• 极化性: 43.832268 Å^3
• 极化表面积: 94.28 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: 0.85
• LOG S: -5.33
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 5