4-methyl-3-[(2-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}ethyl)sulfanyl]-4H-1,2,4-triazole

• ChemBase编号: 425329
• 分子式: C15H15N7OS
• 平均质量: 341.3909
• 单一同位素质量: 341.10587914
• SMILES: n1(c(nnc1)SCCn1c(c2oc(c3n[nH]cc3)cc2)ncc1)C
• Canonical SMILES: Cn1cnnc1SCCn1ccnc1c1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C15H15N7OS/c1-21-10-18-20-15(21)24-9-8-22-7-6-16-14(22)13-3-2-12(23-13)11-4-5-17-19-11/h2-7,10H,8-9H2,1H3,(H,17,19)
• InChIKey: HUACRLQJQPYRSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.107908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3345312
• LogD (pH = 7.4): 1.418775
• Log P: 1.4199865
• 摩尔折射率: 104.3232 cm^3
• 极化性: 36.02577 Å^3
• 极化表面积: 90.35 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.51
• 极化表面积: 90.35 Å^2
• 可自由旋转的化学键: 6