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

• ChemBase编号: 455181
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(n(nc(n1)C)CC(=O)O)c1oc(cc1)CSc1ccc(cc1)C
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccc(o1)CSc1ccc(cc1)C)C
• InChI: InChI=1S/C17H17N3O3S/c1-11-3-6-14(7-4-11)24-10-13-5-8-15(23-13)17-18-12(2)19-20(17)9-16(21)22/h3-8H,9-10H2,1-2H3,(H,21,22)
• InChIKey: XDSFHDMKDCBACS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-methyl-5-(5-{[(4-methylphenyl)sulfanyl]methyl}furan-2-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-methyl-5-(5-{[(4-methylphenyl)sulfanyl]methyl}furan-2-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-methyl-5-(5-{[(4-methylphenyl)thio]methyl}-2-furyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.9182653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7280055
• LogD (pH = 7.4): 0.084810995
• Log P: 3.316984
• 摩尔折射率: 114.8304 cm^3
• 极化性: 35.61508 Å^3
• 极化表面积: 81.15 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: 2.3
• LOG S: -3.27
• 极化表面积: 81.15 Å^2
• 可自由旋转的化学键: 6