N-[(2,6-dimethoxyphenyl)methyl]-5-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-3-yl}-4-methyl-1,3-thiazol-2-amine

• ChemBase编号: 437511
• 分子式: C23H23FN4O2S
• 平均质量: 438.5177232
• 单一同位素质量: 438.15257522
• SMILES: c1(c2nn(cc2)Cc2cc(F)ccc2)c(nc(s1)NCc1c(OC)cccc1OC)C
• Canonical SMILES: COc1cccc(c1CNc1nc(c(s1)c1ccn(n1)Cc1cccc(c1)F)C)OC
• InChI: InChI=1S/C23H23FN4O2S/c1-15-22(19-10-11-28(27-19)14-16-6-4-7-17(24)12-16)31-23(26-15)25-13-18-20(29-2)8-5-9-21(18)30-3/h4-12H,13-14H2,1-3H3,(H,25,26)
• InChIKey: ODNXSTAAGPVCHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-dimethoxyphenyl)methyl]-5-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-3-yl}-4-methyl-1,3-thiazol-2-amine
• IUPAC传统名: N-[(2,6-dimethoxyphenyl)methyl]-5-{1-[(3-fluorophenyl)methyl]pyrazol-3-yl}-4-methyl-1,3-thiazol-2-amine
• 别名: N-(2,6-dimethoxybenzyl)-5-[1-(3-fluorobenzyl)-1H-pyrazol-3-yl]-4-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.310854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6534524
• LogD (pH = 7.4): 4.6543727
• Log P: 4.654384
• 摩尔折射率: 131.3447 cm^3
• 极化性: 46.241604 Å^3
• 极化表面积: 61.2 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: 5
• 质子供体: 1
• Log P: 4.98
• LOG S: -7.38
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6