3-methyl-5-(1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 592814
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2sc(nc2)c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1Cc1cnc(s1)c1ccccc1C
• InChI: InChI=1S/C18H21N5S/c1-12-6-3-4-7-15(12)18-19-10-14(24-18)11-23-9-5-8-16(23)17-20-13(2)21-22-17/h3-4,6-7,10,16H,5,8-9,11H2,1-2H3,(H,20,21,22)
• InChIKey: OISTYOXZSXONMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.363963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7899394
• LogD (pH = 7.4): 3.7368064
• Log P: 3.6947026
• 摩尔折射率: 108.4478 cm^3
• 极化性: 37.425922 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -2.92
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4