4-[(2-cyclopentyl-1H-imidazol-1-yl)methyl]-1H-indole

• ChemBase编号: 578575
• 分子式: C17H19N3
• 平均质量: 265.35286
• 单一同位素质量: 265.15789762
• SMILES: n1(c(ncc1)C1CCCC1)Cc1c2c([nH]cc2)ccc1
• Canonical SMILES: C1CCC(C1)c1nccn1Cc1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H19N3/c1-2-5-13(4-1)17-19-10-11-20(17)12-14-6-3-7-16-15(14)8-9-18-16/h3,6-11,13,18H,1-2,4-5,12H2
• InChIKey: GDVMQMWTARUMDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-cyclopentyl-1H-imidazol-1-yl)methyl]-1H-indole
• IUPAC传统名: 4-[(2-cyclopentylimidazol-1-yl)methyl]-1H-indole
• 别名: 4-[(2-cyclopentyl-1H-imidazol-1-yl)methyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 16.654303
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.7423022
• LogD (pH = 7.4): 3.5603328
• Log P: 3.6936853
• 摩尔折射率: 80.6505 cm^3
• 极化性: 32.15899 Å^3
• 极化表面积: 33.61 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: 1
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.76
• 极化表面积: 33.61 Å^2
• 可自由旋转的化学键: 3