5-({2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)thiophene-2-carboxylic acid

• ChemBase编号: 825766
• 分子式: C16H12N4O3S
• 平均质量: 340.35648
• 单一同位素质量: 340.06301126
• SMILES: c1(n(Cc2sc(C(=O)O)cc2)ccn1)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: OC(=O)c1ccc(s1)Cn1ccnc1c1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C16H12N4O3S/c21-16(22)14-4-1-10(24-14)9-20-8-7-17-15(20)13-3-2-12(23-13)11-5-6-18-19-11/h1-8H,9H2,(H,18,19)(H,21,22)
• InChIKey: RQNFIJCFJYSPLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-({2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazol-1-yl}methyl)thiophene-2-carboxylic acid
• 别名: 5-({2-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-imidazol-1-yl}methyl)thiophene-2-carboxylic acid

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 3.3457386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0298921
• LogD (pH = 7.4): -0.43238932
• Log P: 1.7067754
• 摩尔折射率: 98.2739 cm^3
• 极化性: 34.433792 Å^3
• 极化表面积: 96.94 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.03
• 极化表面积: 96.94 Å^2
• 可自由旋转的化学键: 5