1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 578121
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)CCc3ccccc3)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCC(CC1)c1[nH]ncc1CCc1ccccc1)C
• InChI: InChI=1S/C24H31N5O/c1-17(2)14-21-15-22(27-26-21)24(30)29-12-10-19(11-13-29)23-20(16-25-28-23)9-8-18-6-4-3-5-7-18/h3-7,15-17,19H,8-14H2,1-2H3,(H,25,28)(H,26,27)
• InChIKey: KIDMINVKTVYXKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-4-[4-(2-phenylethyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 9.753208
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.012426
• LogD (pH = 7.4): 4.010823
• Log P: 4.0127006
• 摩尔折射率: 121.6284 cm^3
• 极化性: 45.26468 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 3.7
• LOG S: -6.83
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 6