4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1-[4-(pyrrolidin-1-yl)butyl]-1H-imidazole

• ChemBase编号: 690736
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: n1c(c(n(c1)CCCCN1CCCC1)CCn1nccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1CCn1cccn1)CCCCN1CCCC1
• InChI: InChI=1S/C22H29N5/c1-2-9-20(10-3-1)22-21(11-18-27-17-8-12-24-27)26(19-23-22)16-7-6-15-25-13-4-5-14-25/h1-3,8-10,12,17,19H,4-7,11,13-16,18H2
• InChIKey: MIWDELHYRUPMDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.63107616
• LogD (pH = 7.4): 0.74607825
• Log P: 3.245586
• 摩尔折射率: 122.0027 cm^3
• 极化性: 43.51861 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.22
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 9