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

• ChemBase编号: 747496
• 分子式: C21H21N5OS
• 平均质量: 391.48934
• 单一同位素质量: 391.14668132
• SMILES: c1(c2nn(cc2)Cc2ccncc2)c(nc(s1)NCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CNc1nc(c(s1)c1ccn(n1)Cc1ccncc1)C
• InChI: InChI=1S/C21H21N5OS/c1-15-20(19-9-12-26(25-19)14-17-7-10-22-11-8-17)28-21(24-15)23-13-16-3-5-18(27-2)6-4-16/h3-12H,13-14H2,1-2H3,(H,23,24)
• InChIKey: GSCJASIQPMZFRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.507537
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2697525
• LogD (pH = 7.4): 3.4486759
• Log P: 3.4516814
• 摩尔折射率: 122.5082 cm^3
• 极化性: 43.167385 Å^3
• 极化表面积: 64.86 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: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -6.31
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6