5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazol-3-yl]-4-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 588386
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: c1(c2nn(C3Cc4c(C3)cccc4)cc2)c(nc(s1)NCc1c(c(c(cc1)OC)OC)OC)C
• Canonical SMILES: COc1c(CNc2nc(c(s2)c2ccn(n2)C2Cc3c(C2)cccc3)C)ccc(c1OC)OC
• InChI: InChI=1S/C26H28N4O3S/c1-16-25(21-11-12-30(29-21)20-13-17-7-5-6-8-18(17)14-20)34-26(28-16)27-15-19-9-10-22(31-2)24(33-4)23(19)32-3/h5-12,20H,13-15H2,1-4H3,(H,27,28)
• InChIKey: HLIQJKPSOLNTQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazol-3-yl]-4-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: 5-[1-(2,3-dihydro-1H-inden-2-yl)pyrazol-3-yl]-4-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]-1,3-thiazol-2-amine
• 别名: 5-[1-(2,3-dihydro-1H-inden-2-yl)-1H-pyrazol-3-yl]-4-methyl-N-(2,3,4-trimethoxybenzyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.404658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.7413945
• LogD (pH = 7.4): 4.7423162
• Log P: 4.742328
• 摩尔折射率: 145.3263 cm^3
• 极化性: 51.90245 Å^3
• 极化表面积: 70.43 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: 6
• 质子供体: 1
• Log P: 4.54
• LOG S: -8.32
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 5