4-phenyl-N-(1-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 384388
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2nccnc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)CCc1nccnc1)CCCc1ccccc1
• InChI: InChI=1S/C25H30N6O2/c32-24(8-4-7-20-5-2-1-3-6-20)29-23-11-14-28-31(23)22-12-17-30(18-13-22)25(33)10-9-21-19-26-15-16-27-21/h1-3,5-6,11,14-16,19,22H,4,7-10,12-13,17-18H2,(H,29,32)
• InChIKey: BQPXDQXIBPHBNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4226851
• LogD (pH = 7.4): 1.4227631
• Log P: 1.4227644
• 摩尔折射率: 137.3092 cm^3
• 极化性: 48.31107 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -6.23
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 9