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

• ChemBase编号: 737357
• 分子式: C24H24N6OS2
• 平均质量: 476.61696
• 单一同位素质量: 476.14530142
• SMILES: c1(c2nn(cc2)CCc2ccc(cc2)OC)c(nc(s1)NCc1n(c2nccs2)ccc1)C
• Canonical SMILES: COc1ccc(cc1)CCn1ccc(n1)c1sc(nc1C)NCc1cccn1c1nccs1
• InChI: InChI=1S/C24H24N6OS2/c1-17-22(21-10-14-29(28-21)13-9-18-5-7-20(31-2)8-6-18)33-23(27-17)26-16-19-4-3-12-30(19)24-25-11-15-32-24/h3-8,10-12,14-15H,9,13,16H2,1-2H3,(H,26,27)
• InChIKey: QQHRZYXQNLSOCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.181153
• LogD (pH = 7.4): 5.1825595
• Log P: 5.1825776
• 摩尔折射率: 153.7317 cm^3
• 极化性: 50.920174 Å^3
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.82
• LOG S: -8.03
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 8