1-[2-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)ethyl]-2,3-dihydro-1H-indole

• ChemBase编号: 863616
• 分子式: C22H23N3
• 平均质量: 329.43812
• 单一同位素质量: 329.18919775
• SMILES: n1c(c(n(c1)CCN1c2c(CC1)cccc2)C1CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1C1CC1)CCN1CCc2c1cccc2
• InChI: InChI=1S/C22H23N3/c1-2-7-18(8-3-1)21-22(19-10-11-19)25(16-23-21)15-14-24-13-12-17-6-4-5-9-20(17)24/h1-9,16,19H,10-15H2
• InChIKey: ZUKRFBFQVSOZKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)ethyl]-2,3-dihydro-1H-indole
• IUPAC传统名: 1-[2-(5-cyclopropyl-4-phenylimidazol-1-yl)ethyl]-2,3-dihydroindole
• 别名: 1-[2-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)ethyl]indoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.118619
• LogD (pH = 7.4): 4.665489
• Log P: 4.6845117
• 摩尔折射率: 102.844 cm^3
• 极化性: 40.109 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: 1
• 质子供体: 0
• Log P: 4.37
• LOG S: -5.33
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5