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

• ChemBase编号: 431516
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)Cc1nc(sc1)C)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)Cc1csc(n1)C
• InChI: InChI=1S/C15H23N5OS/c1-3-19-14(8-12-4-6-16-7-5-12)18-20(15(19)21)9-13-10-22-11(2)17-13/h10,12,16H,3-9H2,1-2H3
• InChIKey: WAHMDDKSLUHRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(4-piperidinylmethyl)-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): -2.1160989
• LogD (pH = 7.4): -1.6503994
• Log P: 1.1242836
• 摩尔折射率: 86.4538 cm^3
• 极化性: 33.292072 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: -0.35
• LOG S: -2.56
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5