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

• ChemBase编号: 746334
• 分子式: C25H23FN6OS
• 平均质量: 474.5531232
• 单一同位素质量: 474.16380861
• SMILES: c1(c2nn(cc2)Cc2cc(F)ccc2)c(nc(s1)NCc1c(n[nH]c1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNc1nc(c(s1)c1ccn(n1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C25H23FN6OS/c1-16-24(22-10-11-32(31-22)15-17-4-3-5-20(26)12-17)34-25(29-16)27-13-19-14-28-30-23(19)18-6-8-21(33-2)9-7-18/h3-12,14H,13,15H2,1-2H3,(H,27,29)(H,28,30)
• InChIKey: JNOSPQLDETUFJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.141751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.148252
• LogD (pH = 7.4): 5.149302
• Log P: 5.1493154
• 摩尔折射率: 143.3331 cm^3
• 极化性: 51.4672 Å^3
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.9
• LOG S: -7.81
• 极化表面积: 80.65 Å^2
• 可自由旋转的化学键: 7