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

• ChemBase编号: 737851
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)c2ccc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H21N5O/c1-23-13-10-20-18(23)15-7-11-24(12-8-15)19(25)16-4-2-14(3-5-16)17-6-9-21-22-17/h2-6,9-10,13,15H,7-8,11-12H2,1H3,(H,21,22)
• InChIKey: KAKQHTFWWZQGGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.759287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4104321
• LogD (pH = 7.4): 2.0738356
• Log P: 2.1064708
• 摩尔折射率: 97.4698 cm^3
• 极化性: 37.5647 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.47
• LOG S: -2.05
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3