2-methoxy-2-phenyl-N-{1-[1-(1H-pyrazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 683552
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]cc2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1n[nH]cc1
• InChI: InChI=1S/C21H26N6O2/c1-29-20(16-5-3-2-4-6-16)21(28)24-19-8-12-23-27(19)18-9-13-26(14-10-18)15-17-7-11-22-25-17/h2-8,11-12,18,20H,9-10,13-15H2,1H3,(H,22,25)(H,24,28)
• InChIKey: FZWKNMYYXXROHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.6936455
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.015424982
• LogD (pH = 7.4): 1.4376478
• Log P: 1.6273502
• 摩尔折射率: 123.1179 cm^3
• 极化性: 42.313496 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: 0.98
• LOG S: -3.91
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6