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

• ChemBase编号: 478318
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC(n2c(NC(=O)CC(C)C)ccn2)CC1
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C23H28N6O2/c1-16(2)14-22(30)25-21-8-11-24-29(21)18-9-12-28(13-10-18)23(31)20-15-19(26-27-20)17-6-4-3-5-7-17/h3-8,11,15-16,18H,9-10,12-14H2,1-2H3,(H,25,30)(H,26,27)
• InChIKey: UCNHZPVICPTUAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.376938
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5252168
• LogD (pH = 7.4): 2.5209215
• Log P: 2.5253665
• 摩尔折射率: 131.5761 cm^3
• 极化性: 46.210644 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -7.12
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5