3-(4-methyl-1,3-thiazol-5-yl)-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}propanamide

• ChemBase编号: 471493
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1c(ncs1)C)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CCc1scnc1C
• InChI: InChI=1S/C20H24N4OS/c1-13-7-5-6-8-18(13)24-16(4)17(11-22-24)14(2)23-20(25)10-9-19-15(3)21-12-26-19/h5-8,11-12,14H,9-10H2,1-4H3,(H,23,25)
• InChIKey: XQPBCLSMSSHSMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.233015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.334321
• LogD (pH = 7.4): 3.3347425
• Log P: 3.334748
• 摩尔折射率: 106.0075 cm^3
• 极化性: 40.466732 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.73
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6