4-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-(3-hydroxyphenyl)pyrrolidin-2-one

• ChemBase编号: 854221
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(c2nc(sc2)C)nn(c1C1CN(C(=O)C1)c1cc(O)ccc1)CC
• Canonical SMILES: CCn1nc(nc1C1CC(=O)N(C1)c1cccc(c1)O)c1csc(n1)C
• InChI: InChI=1S/C18H19N5O2S/c1-3-23-18(20-17(21-23)15-10-26-11(2)19-15)12-7-16(25)22(9-12)13-5-4-6-14(24)8-13/h4-6,8,10,12,24H,3,7,9H2,1-2H3
• InChIKey: LIHBLMGGMPCLRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-(3-hydroxyphenyl)pyrrolidin-2-one
• IUPAC传统名: 4-[2-ethyl-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]-1-(3-hydroxyphenyl)pyrrolidin-2-one
• 别名: 4-[1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]-1-(3-hydroxyphenyl)pyrrolidin-2-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.17
• 极化表面积: 84.14 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.211228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4065142
• LogD (pH = 7.4): 2.4000108
• Log P: 2.4066398
• 摩尔折射率: 120.3683 cm^3
• 极化性: 37.7543 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4