N-[1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-4-phenylbutanamide

• ChemBase编号: 536348
• 分子式: C26H36N6O
• 平均质量: 448.60364
• 单一同位素质量: 448.2950598
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C26H36N6O/c1-20(2)17-22-18-23(30-29-22)19-31-15-12-24(13-16-31)32-25(11-14-27-32)28-26(33)10-6-9-21-7-4-3-5-8-21/h3-5,7-8,11,14,18,20,24H,6,9-10,12-13,15-17,19H2,1-2H3,(H,28,33)(H,29,30)
• InChIKey: SFGSRGSDKRIBAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.465821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3889015
• LogD (pH = 7.4): 3.8486018
• Log P: 4.042191
• 摩尔折射率: 145.0538 cm^3
• 极化性: 50.75137 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.83
• LOG S: -7.02
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 9