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

• ChemBase编号: 670197
• 分子式: C21H22N4O2S2
• 平均质量: 426.55498
• 单一同位素质量: 426.11841796
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1c(ccc(c1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1CNc1nc(c(s1)c1ccn(n1)Cc1cscc1)C)OC
• InChI: InChI=1S/C21H22N4O2S2/c1-14-20(18-6-8-25(24-18)12-15-7-9-28-13-15)29-21(23-14)22-11-16-10-17(26-2)4-5-19(16)27-3/h4-10,13H,11-12H2,1-3H3,(H,22,23)
• InChIKey: LEXDJZKXDJIFPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.40489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2911916
• LogD (pH = 7.4): 4.2921124
• Log P: 4.2921243
• 摩尔折射率: 128.2341 cm^3
• 极化性: 45.23349 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: 4.49
• LOG S: -6.84
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6