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

• ChemBase编号: 474540
• 分子式: C24H25FN4O3S
• 平均质量: 468.5437032
• 单一同位素质量: 468.1631399
• SMILES: c1(c2nn(cc2)Cc2c(F)cccc2)c(nc(s1)NCc1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(CNc2nc(c(s2)c2ccn(n2)Cc2ccccc2F)C)cc(c1OC)OC
• InChI: InChI=1S/C24H25FN4O3S/c1-15-23(19-9-10-29(28-19)14-17-7-5-6-8-18(17)25)33-24(27-15)26-13-16-11-20(30-2)22(32-4)21(12-16)31-3/h5-12H,13-14H2,1-4H3,(H,26,27)
• InChIKey: VVSIJSXWKGEROU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5002775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.4957795
• LogD (pH = 7.4): 4.4967012
• Log P: 4.496713
• 摩尔折射率: 137.8079 cm^3
• 极化性: 48.77591 Å^3
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.27
• LOG S: -7.4
• 极化表面积: 70.43 Å^2
• 可自由旋转的化学键: 6