1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 476281
• 分子式: C20H22ClN5O
• 平均质量: 383.87458
• 单一同位素质量: 383.15128803
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C20H22ClN5O/c1-13-4-3-5-15(10-13)16-11-22-23-18(16)14-6-8-26(9-7-14)20(27)19-17(21)12-25(2)24-19/h3-5,10-12,14H,6-9H2,1-2H3,(H,22,23)
• InChIKey: BOKAHDYFYUWZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.266994
• LogD (pH = 7.4): 3.2670598
• Log P: 3.2670608
• 摩尔折射率: 118.8709 cm^3
• 极化性: 41.23958 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3