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

• ChemBase编号: 413255
• 分子式: C25H26N6O
• 平均质量: 426.51354
• 单一同位素质量: 426.21680948
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n[nH]c2)c2ccccc2)CC1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccnn1C1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H26N6O/c32-25(20-9-5-2-6-10-20)28-23-11-14-27-31(23)22-12-15-30(16-13-22)18-21-17-26-29-24(21)19-7-3-1-4-8-19/h1-11,14,17,22H,12-13,15-16,18H2,(H,26,29)(H,28,32)
• InChIKey: RWPRUFAYUJVWEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.979243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.71046585
• LogD (pH = 7.4): 2.439751
• Log P: 3.6708207
• 摩尔折射率: 138.2635 cm^3
• 极化性: 48.8826 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -5.32
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6