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

• ChemBase编号: 413763
• 分子式: C25H34N6O
• 平均质量: 434.57706
• 单一同位素质量: 434.27940974
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CCn1nccc1)C)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(CCn1cccn1)C)CCCc1ccccc1
• InChI: InChI=1S/C25H34N6O/c1-21(12-20-30-17-6-15-26-30)29-18-13-23(14-19-29)31-24(11-16-27-31)28-25(32)10-5-9-22-7-3-2-4-8-22/h2-4,6-8,11,15-17,21,23H,5,9-10,12-14,18-20H2,1H3,(H,28,32)
• InChIKey: HDMWGJDBFHSHHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1591935
• LogD (pH = 7.4): 1.2325099
• Log P: 3.1845062
• 摩尔折射率: 150.7293 cm^3
• 极化性: 48.91054 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 3.01
• LOG S: -6.3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 10