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

• ChemBase编号: 781014
• 分子式: C22H24N4O2S2
• 平均质量: 440.58156
• 单一同位素质量: 440.13406803
• SMILES: c1(c2nn(cc2)CCc2sccc2)c(nc(s1)NCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CNc2nc(c(s2)c2ccn(n2)CCc2cccs2)C)ccc1OC
• InChI: InChI=1S/C22H24N4O2S2/c1-15-21(18-9-11-26(25-18)10-8-17-5-4-12-29-17)30-22(24-15)23-14-16-6-7-19(27-2)20(13-16)28-3/h4-7,9,11-13H,8,10,14H2,1-3H3,(H,23,24)
• InChIKey: BGZRWGDXMBTEFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.504373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.7122884
• LogD (pH = 7.4): 4.713213
• Log P: 4.713225
• 摩尔折射率: 132.8836 cm^3
• 极化性: 47.00109 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.66
• LOG S: -7.45
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 7