N-(1-{1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-3-methylbutanamide

• ChemBase编号: 374930
• 分子式: C23H27FN6O2
• 平均质量: 438.4978832
• 单一同位素质量: 438.21795235
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N1CCC(n2c(NC(=O)CC(C)C)ccn2)CC1
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1F)C
• InChI: InChI=1S/C23H27FN6O2/c1-15(2)13-22(31)26-21-7-10-25-30(21)16-8-11-29(12-9-16)23(32)20-14-19(27-28-20)17-5-3-4-6-18(17)24/h3-7,10,14-16H,8-9,11-13H2,1-2H3,(H,26,31)(H,27,28)
• InChIKey: QZEXFWLWGOEKFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.047555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.667867
• LogD (pH = 7.4): 2.6586373
• Log P: 2.6680684
• 摩尔折射率: 131.7925 cm^3
• 极化性: 45.890648 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: 2.61
• LOG S: -7.35
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5