3-{5-[2,5-dimethyl-1-(propan-2-yl)-1H-pyrrol-3-yl]-4-phenyl-1H-imidazol-1-yl}propan-1-ol

• ChemBase编号: 725423
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c1(c(n(c(c1)C)C(C)C)C)c1c(ncn1CCCO)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1cc(n(c1C)C(C)C)C)c1ccccc1
• InChI: InChI=1S/C21H27N3O/c1-15(2)24-16(3)13-19(17(24)4)21-20(18-9-6-5-7-10-18)22-14-23(21)11-8-12-25/h5-7,9-10,13-15,25H,8,11-12H2,1-4H3
• InChIKey: RICDPBJPTRLDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2,5-dimethyl-1-(propan-2-yl)-1H-pyrrol-3-yl]-4-phenyl-1H-imidazol-1-yl}propan-1-ol
• IUPAC传统名: 3-[5-(1-isopropyl-2,5-dimethylpyrrol-3-yl)-4-phenylimidazol-1-yl]propan-1-ol
• 别名: 3-[5-(1-isopropyl-2,5-dimethyl-1H-pyrrol-3-yl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.923079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3210137
• LogD (pH = 7.4): 3.5212226
• Log P: 3.5246775
• 摩尔折射率: 103.9674 cm^3
• 极化性: 41.884068 Å^3
• 极化表面积: 42.98 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: 1
• Log P: 5.17
• LOG S: -6.08
• 极化表面积: 42.98 Å^2
• 可自由旋转的化学键: 6