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

• ChemBase编号: 844906
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c1(n(ncc1)C1CCN(Cc2[nH]nc(c2)C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1[nH]nc(c1)C)CCCc1ccccc1
• InChI: InChI=1S/C23H30N6O/c1-18-16-20(27-26-18)17-28-14-11-21(12-15-28)29-22(10-13-24-29)25-23(30)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,10,13,16,21H,5,8-9,11-12,14-15,17H2,1H3,(H,25,30)(H,26,27)
• InChIKey: WSOPNXBYRIYTFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.491442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5569622
• LogD (pH = 7.4): 2.1986737
• Log P: 2.558419
• 摩尔折射率: 131.2217 cm^3
• 极化性: 45.22296 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: 2.37
• LOG S: -5.92
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 8