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

• ChemBase编号: 408044
• 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)CC)C1CNCCC1)c1ccccc1
• Canonical SMILES: CCc1scc(n1)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C19H23N5OS/c1-2-17-21-15(13-26-17)12-23-19(25)24(16-8-4-3-5-9-16)18(22-23)14-7-6-10-20-11-14/h3-5,8-9,13-14,20H,2,6-7,10-12H2,1H3
• InChIKey: PGAGPNRHVUBTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-phenyl-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): -0.049096808
• LogD (pH = 7.4): 1.2092353
• Log P: 3.0932758
• 摩尔折射率: 101.3806 cm^3
• 极化性: 39.16124 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: 1.18
• LOG S: -2.9
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5