2-(2-methyl-1,3-thiazol-4-yl)-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)acetamide

• ChemBase编号: 434531
• 分子式: C15H19F3N4OS
• 平均质量: 360.3977696
• 单一同位素质量: 360.12316691
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)Cc1nc(sc1)C)C)C(F)(F)F
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C15H19F3N4OS/c1-9(6-19-14(23)5-12-8-24-11(3)20-12)7-22-13(15(16,17)18)4-10(2)21-22/h4,8-9H,5-7H2,1-3H3,(H,19,23)
• InChIKey: HDQWYKCBULYNRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-(2-{[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}propyl)acetamide
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-N-(2-{[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl}propyl)acetamide
• 别名: N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.634511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8918087
• LogD (pH = 7.4): 1.8934976
• Log P: 1.8935194
• 摩尔折射率: 96.0785 cm^3
• 极化性: 31.54578 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.26
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7