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

• ChemBase编号: 480830
• 分子式: C21H22N4OS2
• 平均质量: 410.55558
• 单一同位素质量: 410.12350334
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1ccc(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1)CNc1sc(c(n1)C)c1ccn(n1)Cc1ccsc1
• InChI: InChI=1S/C21H22N4OS2/c1-3-26-18-6-4-16(5-7-18)12-22-21-23-15(2)20(28-21)19-8-10-25(24-19)13-17-9-11-27-14-17/h4-11,14H,3,12-13H2,1-2H3,(H,22,23)
• InChIKey: AUYTVANSKPLYDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.507535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.80567
• LogD (pH = 7.4): 4.806592
• Log P: 4.8066034
• 摩尔折射率: 126.5195 cm^3
• 极化性: 44.552082 Å^3
• 极化表面积: 51.97 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: 4
• 质子供体: 1
• Log P: 4.93
• LOG S: -7.5
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6