1-{3-[1-(2-hydroxyethyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one

• ChemBase编号: 773332
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(nc(nn1CCO)Cc1sccc1)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: OCCn1nc(nc1c1cccc(c1)N1CCNC1=O)Cc1cccs1
• InChI: InChI=1S/C18H19N5O2S/c24-9-8-23-17(20-16(21-23)12-15-5-2-10-26-15)13-3-1-4-14(11-13)22-7-6-19-18(22)25/h1-5,10-11,24H,6-9,12H2,(H,19,25)
• InChIKey: WOPHZMKPNBXDBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(2-hydroxyethyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[2-(2-hydroxyethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl}imidazolidin-2-one
• 别名: 1-{3-[1-(2-hydroxyethyl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.172173
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2240913
• LogD (pH = 7.4): 2.2241304
• Log P: 2.2241309
• 摩尔折射率: 121.3489 cm^3
• 极化性: 37.903145 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 1.03
• LOG S: -2.77
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6