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

• ChemBase编号: 471431
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(nn(c1=O)Cc1nc(c(s1)C)C)C1CCNCC1)c1ccccc1
• Canonical SMILES: Cc1sc(nc1C)Cn1nc(n(c1=O)c1ccccc1)C1CCNCC1
• InChI: InChI=1S/C19H23N5OS/c1-13-14(2)26-17(21-13)12-23-19(25)24(16-6-4-3-5-7-16)18(22-23)15-8-10-20-11-9-15/h3-7,15,20H,8-12H2,1-2H3
• InChIKey: BOWMZFITUMJYKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-phenyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-[(dimethyl-1,3-thiazol-2-yl)methyl]-4-phenyl-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-4-phenyl-5-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: 1
• LogD (pH = 5.5): -0.34480664
• LogD (pH = 7.4): 0.3138958
• Log P: 2.8826933
• 摩尔折射率: 101.964 cm^3
• 极化性: 39.082478 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: 1.88
• LOG S: -3.5
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4