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

• ChemBase编号: 682186
• 分子式: C16H21F3N4OS
• 平均质量: 374.4243496
• 单一同位素质量: 374.13881697
• SMILES: c1(n(nc(c1)C)CC(CNC(=O)c1nc(sc1)CCC)C)C(F)(F)F
• Canonical SMILES: CCCc1scc(n1)C(=O)NCC(Cn1nc(cc1C(F)(F)F)C)C
• InChI: InChI=1S/C16H21F3N4OS/c1-4-5-14-21-12(9-25-14)15(24)20-7-10(2)8-23-13(16(17,18)19)6-11(3)22-23/h6,9-10H,4-5,7-8H2,1-3H3,(H,20,24)
• InChIKey: LUUQUNSOFGKICC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.614075
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0581036
• LogD (pH = 7.4): 3.058454
• Log P: 3.0584586
• 摩尔折射率: 101.255 cm^3
• 极化性: 33.172085 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.54
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8