N-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-5-[1-(thiophen-3-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

• ChemBase编号: 624316
• 分子式: C22H24N4O2S2
• 平均质量: 440.58156
• 单一同位素质量: 440.13406803
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1c(c(c(cc1)OC)C)OC)C
• Canonical SMILES: COc1c(CNc2nc(c(s2)c2ccn(n2)Cc2cscc2)C)ccc(c1C)OC
• InChI: InChI=1S/C22H24N4O2S2/c1-14-19(27-3)6-5-17(20(14)28-4)11-23-22-24-15(2)21(30-22)18-7-9-26(25-18)12-16-8-10-29-13-16/h5-10,13H,11-12H2,1-4H3,(H,23,24)
• InChIKey: GBHIVUHBTOGFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-5-[1-(thiophen-3-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine
• IUPAC传统名: N-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
• 别名: N-(2,4-dimethoxy-3-methylbenzyl)-4-methyl-5-[1-(3-thienylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.407958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.804613
• LogD (pH = 7.4): 4.805534
• Log P: 4.805546
• 摩尔折射率: 133.2753 cm^3
• 极化性: 46.999367 Å^3
• 极化表面积: 61.2 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: 5
• 质子供体: 1
• Log P: 4.98
• LOG S: -7.44
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6