5-{1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl}thiophene-2-carboxylic acid

• ChemBase编号: 620198
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(n(c2cc(CN3CCCC3)ccc2)ccn1)c1sc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)c1nccn1c1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C19H19N3O2S/c23-19(24)17-7-6-16(25-17)18-20-8-11-22(18)15-5-3-4-14(12-15)13-21-9-1-2-10-21/h3-8,11-12H,1-2,9-10,13H2,(H,23,24)
• InChIKey: NMAFWSQFYHOOGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{1-[3-(pyrrolidin-1-ylmethyl)phenyl]imidazol-2-yl}thiophene-2-carboxylic acid
• 别名: 5-{1-[3-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazol-2-yl}thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.177532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80519724
• LogD (pH = 7.4): 0.94051474
• Log P: 0.9389492
• 摩尔折射率: 119.1219 cm^3
• 极化性: 38.69756 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 3.95
• LOG S: -5.15
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5