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

• ChemBase编号: 359429
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)c(c[nH]n1)Cl
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C19H20ClN5O/c1-12-4-6-13(7-5-12)15-9-21-23-17(15)14-3-2-8-25(11-14)19(26)18-16(20)10-22-24-18/h4-7,9-10,14H,2-3,8,11H2,1H3,(H,21,23)(H,22,24)
• InChIKey: GLFNKTURSTVTOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.116974
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1848643
• LogD (pH = 7.4): 3.1841142
• Log P: 3.1849413
• 摩尔折射率: 103.5561 cm^3
• 极化性: 39.478085 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: 2.87
• LOG S: -4.35
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3