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

• ChemBase编号: 601580
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: c1(c2nn(cc2)C)c(nc(s1)NCc1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)CNc1nc(c(s1)c1ccn(n1)C)C)C
• InChI: InChI=1S/C17H20N4S/c1-11-5-6-12(2)14(9-11)10-18-17-19-13(3)16(22-17)15-7-8-21(4)20-15/h5-9H,10H2,1-4H3,(H,18,19)
• InChIKey: XLELFPLGFPNVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)methyl]-4-methyl-5-(1-methyl-1H-pyrazol-3-yl)-1,3-thiazol-2-amine
• IUPAC传统名: N-[(2,5-dimethylphenyl)methyl]-4-methyl-5-(1-methylpyrazol-3-yl)-1,3-thiazol-2-amine
• 别名: N-(2,5-dimethylbenzyl)-4-methyl-5-(1-methyl-1H-pyrazol-3-yl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.497991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1284556
• LogD (pH = 7.4): 4.1293826
• Log P: 4.1293945
• 摩尔折射率: 103.6717 cm^3
• 极化性: 35.493244 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.74
• LOG S: -6.3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4