4-ethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 706364
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(nn(c1=O)Cc1nc(sc1)c1ccccc1)C1CNCCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)Cc1csc(n1)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C19H23N5OS/c1-2-23-17(15-9-6-10-20-11-15)22-24(19(23)25)12-16-13-26-18(21-16)14-7-4-3-5-8-14/h3-5,7-8,13,15,20H,2,6,9-12H2,1H3
• InChIKey: GFEXRYGBTYXZNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14329758
• LogD (pH = 7.4): 1.1088353
• Log P: 2.993295
• 摩尔折射率: 112.3856 cm^3
• 极化性: 39.932514 Å^3
• 极化表面积: 60.83 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.23
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5