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

• ChemBase编号: 613481
• 分子式: C22H21FN4OS
• 平均质量: 408.4917432
• 单一同位素质量: 408.14201053
• SMILES: c1(c2nn(cc2)Cc2cc(F)ccc2)c(nc(s1)NCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CNc1nc(c(s1)c1ccn(n1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C22H21FN4OS/c1-15-21(20-10-11-27(26-20)14-17-4-3-5-18(23)12-17)29-22(25-15)24-13-16-6-8-19(28-2)9-7-16/h3-12H,13-14H2,1-2H3,(H,24,25)
• InChIKey: HRXZQSSUGRQRQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.507537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.811122
• LogD (pH = 7.4): 4.8120437
• Log P: 4.8120556
• 摩尔折射率: 124.8815 cm^3
• 极化性: 43.716194 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.89
• LOG S: -7.27
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6