3-(2-phenylethyl)-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole

• ChemBase编号: 849619
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c1(c2sc(nc2)CN2CCCC2)nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCc1n[nH]c(n1)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C18H21N5S/c1-2-6-14(7-3-1)8-9-16-20-18(22-21-16)15-12-19-17(24-15)13-23-10-4-5-11-23/h1-3,6-7,12H,4-5,8-11,13H2,(H,20,21,22)
• InChIKey: LCQNOEJSBWFKEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.461086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3928815
• LogD (pH = 7.4): 2.9947178
• Log P: 3.1304967
• 摩尔折射率: 108.3716 cm^3
• 极化性: 37.448265 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.56
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6