1-[5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carbonyl]-4-(1H-imidazol-2-yl)piperidine

• ChemBase编号: 703319
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(c(c([nH]n1)c1ccc(cc1)Cl)C)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: Clc1ccc(cc1)c1[nH]nc(c1C)C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H20ClN5O/c1-12-16(13-2-4-15(20)5-3-13)23-24-17(12)19(26)25-10-6-14(7-11-25)18-21-8-9-22-18/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: GPKAQHBCKHPSSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.580132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1520045
• LogD (pH = 7.4): 2.8749886
• Log P: 2.920262
• 摩尔折射率: 102.2966 cm^3
• 极化性: 39.431095 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: 1.18
• LOG S: -2.9
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3