methyl 4-{[(4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-yl)amino]methyl}benzoate

• ChemBase编号: 427844
• 分子式: C25H27N5O2S
• 平均质量: 461.57918
• 单一同位素质量: 461.18854613
• SMILES: c1(c2nn(cc2)CCCc2nc(ccc2)C)c(nc(s1)NCc1ccc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)CNc1nc(c(s1)c1ccn(n1)CCCc1cccc(n1)C)C
• InChI: InChI=1S/C25H27N5O2S/c1-17-6-4-7-21(27-17)8-5-14-30-15-13-22(29-30)23-18(2)28-25(33-23)26-16-19-9-11-20(12-10-19)24(31)32-3/h4,6-7,9-13,15H,5,8,14,16H2,1-3H3,(H,26,28)
• InChIKey: PTJMUAJGDRIXGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-yl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(4-methyl-5-{1-[3-(6-methylpyridin-2-yl)propyl]pyrazol-3-yl}-1,3-thiazol-2-yl)amino]methyl}benzoate
• 别名: methyl 4-{[(4-methyl-5-{1-[3-(6-methyl-2-pyridinyl)propyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-yl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.508113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5137563
• LogD (pH = 7.4): 4.3181195
• Log P: 4.3513455
• 摩尔折射率: 141.594 cm^3
• 极化性: 50.441296 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.71
• LOG S: -8.91
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9