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

• ChemBase编号: 540695
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1(c(=O)n(nc1C1CCN(c2nccs2)CC1)C)Cc1ccccc1
• Canonical SMILES: Cn1nc(n(c1=O)Cc1ccccc1)C1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H21N5OS/c1-21-18(24)23(13-14-5-3-2-4-6-14)16(20-21)15-7-10-22(11-8-15)17-19-9-12-25-17/h2-6,9,12,15H,7-8,10-11,13H2,1H3
• InChIKey: XOVHIHQYTGEWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-methyl-3-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-methyl-5-[1-(1,3-thiazol-2-yl)piperidin-4-yl]-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-methyl-5-[1-(1,3-thiazol-2-yl)piperidin-4-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: 0
• LogD (pH = 5.5): 3.3309574
• LogD (pH = 7.4): 3.332733
• Log P: 3.3327556
• 摩尔折射率: 98.4781 cm^3
• 极化性: 37.033714 Å^3
• 极化表面积: 52.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.39
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4