4-{4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}-1-propylpiperidine

• ChemBase编号: 470146
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1(n(cnc1c1ccccc1)C1CCN(CC1)CCC)CCn1nccc1
• Canonical SMILES: CCCN1CCC(CC1)n1cnc(c1CCn1cccn1)c1ccccc1
• InChI: InChI=1S/C22H29N5/c1-2-13-25-15-9-20(10-16-25)27-18-23-22(19-7-4-3-5-8-19)21(27)11-17-26-14-6-12-24-26/h3-8,12,14,18,20H,2,9-11,13,15-17H2,1H3
• InChIKey: NZTFZDVYSHPLFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}-1-propylpiperidine
• IUPAC传统名: 4-{4-phenyl-5-[2-(pyrazol-1-yl)ethyl]imidazol-1-yl}-1-propylpiperidine
• 别名: 4-{4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}-1-propylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6350519
• LogD (pH = 7.4): 0.92458594
• Log P: 3.1499581
• 摩尔折射率: 121.6563 cm^3
• 极化性: 43.518387 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7