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

• ChemBase编号: 494628
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1(c(=O)n(nc1CC1CCN(c2nccs2)CC1)C)c1ccccc1
• Canonical SMILES: Cn1nc(n(c1=O)c1ccccc1)CC1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H21N5OS/c1-21-18(24)23(15-5-3-2-4-6-15)16(20-21)13-14-7-10-22(11-8-14)17-19-9-12-25-17/h2-6,9,12,14H,7-8,10-11,13H2,1H3
• InChIKey: GGRVCCPULGNWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-{[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-{[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 2-methyl-4-phenyl-5-{[1-(1,3-thiazol-2-yl)piperidin-4-yl]methyl}-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): 3.4530437
• LogD (pH = 7.4): 3.4548197
• Log P: 3.4548426
• 摩尔折射率: 98.2182 cm^3
• 极化性: 37.019604 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: 0.59
• LOG S: -2.3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 4