5-({5-[4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazol-5-yl]furan-2-yl}sulfanyl)-1H-1,2,4-triazole

• ChemBase编号: 358241
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c1(n(cnc1c1ccccc1)C1CCNC1)c1oc(Sc2ncn[nH]2)cc1
• Canonical SMILES: C1NCC(C1)n1cnc(c1c1ccc(o1)Sc1ncn[nH]1)c1ccccc1
• InChI: InChI=1S/C19H18N6OS/c1-2-4-13(5-3-1)17-18(25(12-22-17)14-8-9-20-10-14)15-6-7-16(26-15)27-19-21-11-23-24-19/h1-7,11-12,14,20H,8-10H2,(H,21,23,24)
• InChIKey: IKPVEKJHQYTUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-[4-phenyl-1-(pyrrolidin-3-yl)-1H-imidazol-5-yl]furan-2-yl}sulfanyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-({5-[5-phenyl-3-(pyrrolidin-3-yl)imidazol-4-yl]furan-2-yl}sulfanyl)-2H-1,2,4-triazole
• 别名: 5-{[5-(4-phenyl-1-pyrrolidin-3-yl-1H-imidazol-5-yl)-2-furyl]thio}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 6.9403567
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.053981
• LogD (pH = 7.4): 1.0275167
• Log P: 1.1507784
• 摩尔折射率: 105.6415 cm^3
• 极化性: 42.599014 Å^3
• 极化表面积: 84.56 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: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -3.49
• 极化表面积: 84.56 Å^2
• 可自由旋转的化学键: 5