N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methylbenzamide

• ChemBase编号: 326161
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1ccc(n2nc(cc2C)C)cc1)C)C
• Canonical SMILES: Cc1nc(c(s1)C)C(N(C(=O)c1ccc(cc1)n1nc(cc1C)C)C)C
• InChI: InChI=1S/C20H24N4OS/c1-12-11-13(2)24(22-12)18-9-7-17(8-10-18)20(25)23(6)14(3)19-15(4)26-16(5)21-19/h7-11,14H,1-6H3
• InChIKey: FFONOQCUUMODQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4858181
• LogD (pH = 7.4): 3.4903576
• Log P: 3.4904158
• 摩尔折射率: 106.3224 cm^3
• 极化性: 40.170567 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.21
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4