4-(1H-imidazol-1-ylmethyl)-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-ol

• ChemBase编号: 848694
• 分子式: C17H20N6O3S
• 平均质量: 388.4441
• 单一同位素质量: 388.13175953
• SMILES: c1(C(=O)N2CCC(CC2)(Cn2cncc2)O)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C17H20N6O3S/c24-15(14-2-1-13(26-14)9-27-16-19-11-20-21-16)23-6-3-17(25,4-7-23)10-22-8-5-18-12-22/h1-2,5,8,11-12,25H,3-4,6-7,9-10H2,(H,19,20,21)
• InChIKey: GKJFUTJNSKOYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 9.103276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4488604
• LogD (pH = 7.4): -1.1936023
• Log P: -0.9014256
• 摩尔折射率: 102.9716 cm^3
• 极化性: 37.85569 Å^3
• 极化表面积: 113.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.99
• LOG S: -1.64
• 极化表面积: 113.07 Å^2
• 可自由旋转的化学键: 6