N-[(1S,2R)-2-aminocyclobutyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-sulfonamide

• ChemBase编号: 525129
• 分子式: C13H15F3N4O3S
• 平均质量: 364.3434096
• 单一同位素质量: 364.08169602
• SMILES: S(=O)(=O)(c1cc(c2cc(C(F)(F)F)[nH]n2)oc1C)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NS(=O)(=O)c1cc(oc1C)c1n[nH]c(c1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N4O3S/c1-6-11(24(21,22)20-8-3-2-7(8)17)5-10(23-6)9-4-12(19-18-9)13(14,15)16/h4-5,7-8,20H,2-3,17H2,1H3,(H,18,19)/t7-,8+/m1/s1
• InChIKey: SLHOWABRUBLNES-SFYZADRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-aminocyclobutyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-sulfonamide
• IUPAC传统名: N-[(1S,2R)-2-aminocyclobutyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]furan-3-sulfonamide
• 别名: N-[(1S*,2R*)-2-aminocyclobutyl]-2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3-furansulfonamide

理论计算性质

JChem

• Acid pKa: 8.71988
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.012897
• LogD (pH = 7.4): -0.8201135
• Log P: 0.1641185
• 摩尔折射率: 79.7872 cm^3
• 极化性: 31.450363 Å^3
• 极化表面积: 114.01 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: 5
• 质子供体: 3
• Log P: 1.54
• LOG S: -2.16
• 极化表面积: 114.01 Å^2
• 可自由旋转的化学键: 3