N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 375603
• 分子式: C19H21FN4OS
• 平均质量: 372.4596432
• 单一同位素质量: 372.14201053
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1sc(nc1C)C(C)C)C
• InChI: InChI=1S/C19H21FN4OS/c1-12(2)18-22-13(3)17(26-18)19(25)23(4)10-14-9-21-24(11-14)16-7-5-15(20)6-8-16/h5-9,11-12H,10H2,1-4H3
• InChIKey: YLSZVUUQWMDPON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,4-dimethyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-2-isopropyl-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-isopropyl-N,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5133348
• LogD (pH = 7.4): 3.5134199
• Log P: 3.513421
• 摩尔折射率: 101.3466 cm^3
• 极化性: 38.185493 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.95
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5