2-fluoro-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]benzene-1-sulfonamide

• ChemBase编号: 768475
• 分子式: C19H24FN5O3S
• 平均质量: 421.4889632
• 单一同位素质量: 421.15838887
• SMILES: S(=O)(=O)(c1c(F)cccc1)N[C@@H]1CC[C@H](n2nnc(c2)C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)[C@@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C19H24FN5O3S/c20-16-5-1-2-6-18(16)29(27,28)22-14-7-9-15(10-8-14)25-13-17(21-23-25)19(26)24-11-3-4-12-24/h1-2,5-6,13-15,22H,3-4,7-12H2/t14-,15+
• InChIKey: BJYBZAOTDQFONY-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl]benzene-1-sulfonamide
• IUPAC传统名: 2-fluoro-N-[(1s,4s)-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]cyclohexyl]benzenesulfonamide
• 别名: 2-fluoro-N-{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.68952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9864051
• LogD (pH = 7.4): 1.967445
• Log P: 1.9866539
• 摩尔折射率: 117.1106 cm^3
• 极化性: 40.65305 Å^3
• 极化表面积: 97.19 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: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.87
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4