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

• ChemBase编号: 343915
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1n(c(c(c1C)CCC(=O)NCc1nc(sc1)c1cc(ccc1)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1csc(n1)c1cccc(c1)C
• InChI: InChI=1S/C20H24N4OS/c1-13-6-5-7-16(10-13)20-22-17(12-26-20)11-21-19(25)9-8-18-14(2)23-24(4)15(18)3/h5-7,10,12H,8-9,11H2,1-4H3,(H,21,25)
• InChIKey: VPOYLAQXHBWHBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.329004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2313879
• LogD (pH = 7.4): 3.233984
• Log P: 3.2340171
• 摩尔折射率: 126.7717 cm^3
• 极化性: 40.398106 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: 3.21
• LOG S: -4.63
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6