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

• ChemBase编号: 493244
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)c1occc1)C)C
• Canonical SMILES: O=C(c1ccco1)NC(c1nnc(n1C)SCc1ccccc1C)C
• InChI: InChI=1S/C18H20N4O2S/c1-12-7-4-5-8-14(12)11-25-18-21-20-16(22(18)3)13(2)19-17(23)15-9-6-10-24-15/h4-10,13H,11H2,1-3H3,(H,19,23)
• InChIKey: VCUCXZGMRWGWHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.970437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0655253
• LogD (pH = 7.4): 3.0655503
• Log P: 3.0655508
• 摩尔折射率: 100.8604 cm^3
• 极化性: 37.28878 Å^3
• 极化表面积: 72.95 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: 1.5
• LOG S: -5.76
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6