N-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 648317
• 分子式: C13H14F3N5OS
• 平均质量: 345.3433696
• 单一同位素质量: 345.08711575
• SMILES: n1(c(C(F)(F)F)cc(n1)C)c1nc(C(=O)N[C@@H]2[C@@H](CC2)N)cs1
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1csc(n1)n1nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C13H14F3N5OS/c1-6-4-10(13(14,15)16)21(20-6)12-19-9(5-23-12)11(22)18-8-3-2-7(8)17/h4-5,7-8H,2-3,17H2,1H3,(H,18,22)/t7-,8+/m1/s1
• InChIKey: FBNJPYSJLJBDAC-SFYZADRCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
• 别名: N-[(1S*,2R*)-2-aminocyclobutyl]-2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.928526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4352254
• LogD (pH = 7.4): -0.2975575
• Log P: 1.5198413
• 摩尔折射率: 77.9784 cm^3
• 极化性: 28.682524 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.42
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 3