1-[(2-methyl-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: 677622
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1(c(nn(c1=O)Cc1nc(sc1)C)C1CNCCC1)c1ccccc1
• Canonical SMILES: Cc1scc(n1)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1
• InChI: InChI=1S/C18H21N5OS/c1-13-20-15(12-25-13)11-22-18(24)23(16-7-3-2-4-8-16)17(21-22)14-6-5-9-19-10-14/h2-4,7-8,12,14,19H,5-6,9-11H2,1H3
• InChIKey: PUKZYECBSPGOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-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-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-5-(3-piperidinyl)-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): -0.75158215
• LogD (pH = 7.4): 0.50867444
• Log P: 2.39274
• 摩尔折射率: 96.7537 cm^3
• 极化性: 37.323433 Å^3
• 极化表面积: 60.83 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.34
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4