N-[1-(1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide

• ChemBase编号: 845709
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n[nH]c2)c2ccc(cc2)OC)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C24H32N6O2/c1-24(2,3)23(31)27-21-9-12-26-30(21)19-10-13-29(14-11-19)16-18-15-25-28-22(18)17-5-7-20(32-4)8-6-17/h5-9,12,15,19H,10-11,13-14,16H2,1-4H3,(H,25,28)(H,27,31)
• InChIKey: ITOACSWPUHSDBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.348695
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5561305
• LogD (pH = 7.4): 2.3014436
• Log P: 3.4585114
• 摩尔折射率: 137.7586 cm^3
• 极化性: 49.172897 Å^3
• 极化表面积: 88.07 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: 2
• Log P: 2.69
• LOG S: -4.54
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6