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

• ChemBase编号: 598201
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(ccc4)C)cn[nH]3)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C20H23N5O/c1-13-4-3-5-16(10-13)17-12-21-24-19(17)15-6-8-25(9-7-15)20(26)18-11-14(2)22-23-18/h3-5,10-12,15H,6-9H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: RPUSOYUARZQPBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2046108
• LogD (pH = 7.4): 2.2033496
• Log P: 2.204861
• 摩尔折射率: 103.6911 cm^3
• 极化性: 39.33279 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: 1.86
• LOG S: -3.34
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3