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

• ChemBase编号: 679238
• 分子式: C16H20F3N5OS
• 平均质量: 387.4231096
• 单一同位素质量: 387.13406595
• SMILES: n1(c(C(F)(F)F)cc(n1)C)c1nc(C(=O)N[C@@H]2[C@H](NC(C)C)CC2)cs1
• Canonical SMILES: CC(N[C@@H]1CC[C@@H]1NC(=O)c1csc(n1)n1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C16H20F3N5OS/c1-8(2)20-10-4-5-11(10)21-14(25)12-7-26-15(22-12)24-13(16(17,18)19)6-9(3)23-24/h6-8,10-11,20H,4-5H2,1-3H3,(H,21,25)/t10-,11+/m1/s1
• InChIKey: RAPSFJSNCTYVCC-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.928417
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47104988
• LogD (pH = 7.4): 0.4695495
• Log P: 2.7258048
• 摩尔折射率: 91.9204 cm^3
• 极化性: 34.091393 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.67
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5