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

• ChemBase编号: 621558
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2oc(Sc3n(cnn3)C)cc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C15H19N7OS/c1-10-17-14(19-18-10)12-4-3-7-22(12)8-11-5-6-13(23-11)24-15-20-16-9-21(15)2/h5-6,9,12H,3-4,7-8H2,1-2H3,(H,17,18,19)
• InChIKey: DZIXNLORWIDOMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.359289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0116963
• LogD (pH = 7.4): 1.470588
• Log P: 1.526868
• 摩尔折射率: 95.1818 cm^3
• 极化性: 34.88743 Å^3
• 极化表面积: 88.66 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: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.21
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 5