3-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-5-methyl-1H-indole-2-carboxylic acid

• ChemBase编号: 706982
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)c1c(ncn1CCCO)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1c([nH]c2c1cc(C)cc2)C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-14-8-9-17-16(12-14)18(20(24-17)22(27)28)21-19(15-6-3-2-4-7-15)23-13-25(21)10-5-11-26/h2-4,6-9,12-13,24,26H,5,10-11H2,1H3,(H,27,28)
• InChIKey: GEEPTQBTHHFZLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-5-methyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-[3-(3-hydroxypropyl)-5-phenylimidazol-4-yl]-5-methyl-1H-indole-2-carboxylic acid
• 别名: 3-[1-(3-hydroxypropyl)-4-phenyl-1H-imidazol-5-yl]-5-methyl-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3440704
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6570375
• LogD (pH = 7.4): 0.14692004
• Log P: 2.080484
• 摩尔折射率: 108.1065 cm^3
• 极化性: 44.475803 Å^3
• 极化表面积: 91.14 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: 4
• 质子供体: 3
• Log P: 4.28
• LOG S: -5.59
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 6