2-(2-methylphenyl)-5-{1-[1-(1,3-thiazol-2-yl)propyl]-1H-1,2,3-triazol-4-yl}pyrimidine

• ChemBase编号: 766237
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: n1(nnc(c1)c1cnc(nc1)c1c(C)cccc1)C(c1nccs1)CC
• Canonical SMILES: CCC(n1nnc(c1)c1cnc(nc1)c1ccccc1C)c1nccs1
• InChI: InChI=1S/C19H18N6S/c1-3-17(19-20-8-9-26-19)25-12-16(23-24-25)14-10-21-18(22-11-14)15-7-5-4-6-13(15)2/h4-12,17H,3H2,1-2H3
• InChIKey: ZTRXURDGAZIUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-5-{1-[1-(1,3-thiazol-2-yl)propyl]-1H-1,2,3-triazol-4-yl}pyrimidine
• IUPAC传统名: 2-(2-methylphenyl)-5-{1-[1-(1,3-thiazol-2-yl)propyl]-1,2,3-triazol-4-yl}pyrimidine
• 别名: 2-(2-methylphenyl)-5-{1-[1-(1,3-thiazol-2-yl)propyl]-1H-1,2,3-triazol-4-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.274801
• LogD (pH = 7.4): 4.275404
• Log P: 4.2754116
• 摩尔折射率: 123.3651 cm^3
• 极化性: 40.28691 Å^3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -5.11
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 5