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

• ChemBase编号: 581145
• 分子式: C20H20N4S2
• 平均质量: 380.5296
• 单一同位素质量: 380.11293866
• SMILES: c1(c2nn(cc2)Cc2cscc2)c(nc(s1)NCc1c(C)cccc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)Cc1ccsc1)NCc1ccccc1C
• InChI: InChI=1S/C20H20N4S2/c1-14-5-3-4-6-17(14)11-21-20-22-15(2)19(26-20)18-7-9-24(23-18)12-16-8-10-25-13-16/h3-10,13H,11-12H2,1-2H3,(H,21,22)
• InChIKey: UCEKXTRVMDHHKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.497494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1199546
• LogD (pH = 7.4): 5.1208763
• Log P: 5.120888
• 摩尔折射率: 120.3489 cm^3
• 极化性: 41.96031 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.93
• LOG S: -7.36
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6