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

• ChemBase编号: 461981
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(ccc4)C)cn[nH]3)CC2)c(c[nH]n1)Cl
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C19H20ClN5O/c1-12-3-2-4-14(9-12)15-10-21-23-17(15)13-5-7-25(8-6-13)19(26)18-16(20)11-22-24-18/h2-4,9-11,13H,5-8H2,1H3,(H,21,23)(H,22,24)
• InChIKey: JLETWRPALDKEJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.119697
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1433074
• LogD (pH = 7.4): 3.1425626
• Log P: 3.1433845
• 摩尔折射率: 103.6549 cm^3
• 极化性: 39.479168 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: 2.85
• LOG S: -4.33
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3