N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-5-[1-(thiophen-3-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

• ChemBase编号: 613971
• 分子式: C20H19FN4OS2
• 平均质量: 414.5194632
• 单一同位素质量: 414.09843147
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(CNc2nc(c(s2)c2ccn(n2)Cc2cscc2)C)ccc1F
• InChI: InChI=1S/C20H19FN4OS2/c1-13-19(17-5-7-25(24-17)11-15-6-8-27-12-15)28-20(23-13)22-10-14-3-4-16(21)18(9-14)26-2/h3-9,12H,10-11H2,1-2H3,(H,22,23)
• InChIKey: NQNBVUCBCLVJLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-5-[1-(thiophen-3-ylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine
• IUPAC传统名: N-[(4-fluoro-3-methoxyphenyl)methyl]-4-methyl-5-[1-(thiophen-3-ylmethyl)pyrazol-3-yl]-1,3-thiazol-2-amine
• 别名: N-(4-fluoro-3-methoxybenzyl)-4-methyl-5-[1-(3-thienylmethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.503899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5915637
• LogD (pH = 7.4): 4.592486
• Log P: 4.592498
• 摩尔折射率: 121.9873 cm^3
• 极化性: 42.38918 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: 4.48
• LOG S: -7.31
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6