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

• ChemBase编号: 667019
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]cc2)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1n[nH]cc1)CCCc1ccccc1
• InChI: InChI=1S/C22H28N6O/c29-22(8-4-7-18-5-2-1-3-6-18)25-21-10-14-24-28(21)20-11-15-27(16-12-20)17-19-9-13-23-26-19/h1-3,5-6,9-10,13-14,20H,4,7-8,11-12,15-17H2,(H,23,26)(H,25,29)
• InChIKey: VHFSMSNTHPJSHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.440873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9447126
• LogD (pH = 7.4): 2.3984408
• Log P: 2.5885196
• 摩尔折射率: 126.2305 cm^3
• 极化性: 43.461723 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -5.13
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 8