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

• ChemBase编号: 755579
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: c1(n(ncc1)C1CCN(Cc2cn(nc2)C)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1cnn(c1)C)CCc1ccccc1
• InChI: InChI=1S/C22H28N6O/c1-26-16-19(15-24-26)17-27-13-10-20(11-14-27)28-21(9-12-23-28)25-22(29)8-7-18-5-3-2-4-6-18/h2-6,9,12,15-16,20H,7-8,10-11,13-14,17H2,1H3,(H,25,29)
• InChIKey: IUWVGHSIRXUIBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.518043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23506679
• LogD (pH = 7.4): 1.5231793
• Log P: 2.186155
• 摩尔折射率: 137.3677 cm^3
• 极化性: 43.37987 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -5.55
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 7