N-[1-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide

• ChemBase编号: 405129
• 分子式: C25H34N6O
• 平均质量: 434.57706
• 单一同位素质量: 434.27940974
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n3nccc3)cc(cc2C)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C25H34N6O/c1-18-15-19(2)21(22(16-18)30-12-6-10-26-30)17-29-13-8-20(9-14-29)31-23(7-11-27-31)28-24(32)25(3,4)5/h6-7,10-12,15-16,20H,8-9,13-14,17H2,1-5H3,(H,28,32)
• InChIKey: BMCICGAJEWWOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[2-(1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]-2,2-dimethylpropanamide
• 别名: N-(1-{1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.378471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1742847
• LogD (pH = 7.4): 2.751977
• Log P: 4.3915844
• 摩尔折射率: 141.2879 cm^3
• 极化性: 49.51246 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 3.77
• LOG S: -6.26
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6