5-(methoxymethyl)-N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 543495
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: n1(c(nnc1CNC(=O)c1oc(cc1)COC)SCC(C)C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NCc1nnc(n1C)SCC(C)C
• InChI: InChI=1S/C15H22N4O3S/c1-10(2)9-23-15-18-17-13(19(15)3)7-16-14(20)12-6-5-11(22-12)8-21-4/h5-6,10H,7-9H2,1-4H3,(H,16,20)
• InChIKey: FQPUPCUYZCMEPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)furan-2-carboxamide
• 别名: N-{[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.703189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2989424
• LogD (pH = 7.4): 1.2989724
• Log P: 1.298973
• 摩尔折射率: 91.9015 cm^3
• 极化性: 34.03879 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -4.76
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6