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

• ChemBase编号: 615089
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C20H23N5O/c1-13-5-7-15(8-6-13)17-11-21-24-19(17)16-4-3-9-25(12-16)20(26)18-10-14(2)22-23-18/h5-8,10-11,16H,3-4,9,12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: VSLPWQPDGSUAEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2461677
• LogD (pH = 7.4): 2.2449043
• Log P: 2.2464175
• 摩尔折射率: 103.5923 cm^3
• 极化性: 39.331684 Å^3
• 极化表面积: 77.67 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: 2
• Log P: 1.87
• LOG S: -3.35
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3