3-[3-cyclopropyl-5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-1-yl]-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 720340
• 分子式: C15H14FN5O3S
• 平均质量: 363.3667632
• 单一同位素质量: 363.08013855
• SMILES: n1(c(nc(n1)C1CC1)c1noc(c1)C)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: Cc1onc(c1)c1nc(nn1c1cc(ccc1F)S(=O)(=O)N)C1CC1
• InChI: InChI=1S/C15H14FN5O3S/c1-8-6-12(20-24-8)15-18-14(9-2-3-9)19-21(15)13-7-10(25(17,22)23)4-5-11(13)16/h4-7,9H,2-3H2,1H3,(H2,17,22,23)
• InChIKey: MKTHAAOMWDRVQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-cyclopropyl-5-(5-methyl-1,2-oxazol-3-yl)-1H-1,2,4-triazol-1-yl]-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-[3-cyclopropyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide
• 别名: 3-[3-cyclopropyl-5-(5-methylisoxazol-3-yl)-1H-1,2,4-triazol-1-yl]-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.744467
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.427442
• LogD (pH = 7.4): 2.425675
• Log P: 2.4274662
• 摩尔折射率: 99.313 cm^3
• 极化性: 34.339935 Å^3
• 极化表面积: 116.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.48
• 极化表面积: 116.9 Å^2
• 可自由旋转的化学键: 4