3-(1-methyl-1H-imidazole-2-carbonyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

• ChemBase编号: 646559
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)C2CN(C(=O)c3ccc(c4n[nH]cc4)cc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C20H21N5O2/c1-24-12-10-21-19(24)18(26)16-3-2-11-25(13-16)20(27)15-6-4-14(5-7-15)17-8-9-22-23-17/h4-10,12,16H,2-3,11,13H2,1H3,(H,22,23)
• InChIKey: DVDGZPVWAYYSHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• 别名: (1-methyl-1H-imidazol-2-yl){1-[4-(1H-pyrazol-3-yl)benzoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 14.711078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0581663
• LogD (pH = 7.4): 2.0742958
• Log P: 2.074506
• 摩尔折射率: 102.7551 cm^3
• 极化性: 39.46727 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.42
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4