4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]benzamide

• ChemBase编号: 380547
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2sc(nc2C)CCC)cc1
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)c1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H24N4OS/c1-5-6-19-22-15(4)18(26-19)12-21-20(25)16-7-9-17(10-8-16)24-14(3)11-13(2)23-24/h7-11H,5-6,12H2,1-4H3,(H,21,25)
• InChIKey: BDMFDUCCFTWRTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.218192
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3770452
• LogD (pH = 7.4): 3.3795252
• Log P: 3.379557
• 摩尔折射率: 106.0012 cm^3
• 极化性: 40.169147 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.45
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6