N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 356306
• 分子式: C13H15N7O2S
• 平均质量: 333.3689
• 单一同位素质量: 333.10079376
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCCc2ncnn2C)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCCc1ncnn1C
• InChI: InChI=1S/C13H15N7O2S/c1-20-11(15-8-18-20)4-5-14-12(21)10-3-2-9(22-10)6-23-13-16-7-17-19-13/h2-3,7-8H,4-6H2,1H3,(H,14,21)(H,16,17,19)
• InChIKey: UIDOZFYHSFQXTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.834159
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4983277
• LogD (pH = 7.4): -0.51195
• Log P: -0.4978642
• 摩尔折射率: 99.237 cm^3
• 极化性: 31.577185 Å^3
• 极化表面积: 114.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.29
• LOG S: -1.84
• 极化表面积: 114.52 Å^2
• 可自由旋转的化学键: 7