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

• ChemBase编号: 618889
• 分子式: C19H21ClN4O2S
• 平均质量: 404.91364
• 单一同位素质量: 404.10737461
• SMILES: n1(c(nnc1CNC(=O)c1cocc1)SCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)c2ccoc2)nnc1SCc1ccccc1Cl)C
• InChI: InChI=1S/C19H21ClN4O2S/c1-13(2)10-24-17(9-21-18(25)14-7-8-26-11-14)22-23-19(24)27-12-15-5-3-4-6-16(15)20/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,25)
• InChIKey: SBHHCDNGZHAZLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.865656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9116843
• LogD (pH = 7.4): 3.9117112
• Log P: 3.9117117
• 摩尔折射率: 109.9968 cm^3
• 极化性: 41.09619 Å^3
• 极化表面积: 72.95 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: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -5.9
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7