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

• ChemBase编号: 538812
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: n1c(nn(c1C1CNC(=O)CC1)Cc1ccc(cc1)C)c1nc(sc1)C
• Canonical SMILES: O=C1CCC(CN1)c1nc(nn1Cc1ccc(cc1)C)c1csc(n1)C
• InChI: InChI=1S/C19H21N5OS/c1-12-3-5-14(6-4-12)10-24-19(15-7-8-17(25)20-9-15)22-18(23-24)16-11-26-13(2)21-16/h3-6,11,15H,7-10H2,1-2H3,(H,20,25)
• InChIKey: GQHJJZDVDBIXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methyl-1,3-thiazol-4-yl)-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-5-yl]piperidin-2-one
• IUPAC传统名: 5-[5-(2-methyl-1,3-thiazol-4-yl)-2-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]piperidin-2-one
• 别名: 5-[1-(4-methylbenzyl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]piperidin-2-one

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.077798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.094989
• LogD (pH = 7.4): 3.0950298
• Log P: 3.0950305
• 摩尔折射率: 123.2193 cm^3
• 极化性: 38.898968 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.17
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4