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

• ChemBase编号: 778745
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)c1oc(cc1)COC)C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)NC(c1nnc(n1C)SCc1ccccc1C)C
• InChI: InChI=1S/C20H24N4O3S/c1-13-7-5-6-8-15(13)12-28-20-23-22-18(24(20)3)14(2)21-19(25)17-10-9-16(27-17)11-26-4/h5-10,14H,11-12H2,1-4H3,(H,21,25)
• InChIKey: SYYNYAVEOSPMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]furan-2-carboxamide
• 别名: 5-(methoxymethyl)-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: 13.820056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.861303
• LogD (pH = 7.4): 2.8613281
• Log P: 2.8613286
• 摩尔折射率: 112.305 cm^3
• 极化性: 41.670326 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: 1.28
• LOG S: -6.21
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 7