2-cyclopropyl-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-imidazole

• ChemBase编号: 687640
• 分子式: C18H23N3
• 平均质量: 281.39532
• 单一同位素质量: 281.18919775
• SMILES: c1(n(ccn1)CCN1CC(CC1)c1ccccc1)C1CC1
• Canonical SMILES: c1ccc(cc1)C1CCN(C1)CCn1ccnc1C1CC1
• InChI: InChI=1S/C18H23N3/c1-2-4-15(5-3-1)17-8-10-20(14-17)12-13-21-11-9-19-18(21)16-6-7-16/h1-5,9,11,16-17H,6-8,10,12-14H2
• InChIKey: YRMPVXBMWDSYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-cyclopropyl-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]imidazole
• 别名: 2-cyclopropyl-1-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.0178915
• LogD (pH = 7.4): 1.0680703
• Log P: 2.9045317
• 摩尔折射率: 85.8761 cm^3
• 极化性: 33.164883 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.32
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5