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

• ChemBase编号: 630969
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1nc(c(s1)C)C)Cc1ccccc1
• Canonical SMILES: Cc1sc(nc1C)Cn1nc(n(c1=O)Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H25N5OS/c1-14-15(2)27-18(22-14)13-25-20(26)24(12-16-6-4-3-5-7-16)19(23-25)17-8-10-21-11-9-17/h3-7,17,21H,8-13H2,1-2H3
• InChIKey: RBUUKTXGMYNOJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-[(dimethyl-1,3-thiazol-2-yl)methyl]-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-[(dimethyl-1,3-thiazol-2-yl)methyl]-5-(piperidin-4-yl)-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-5-(4-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): -0.27829275
• LogD (pH = 7.4): 0.38039738
• Log P: 2.949208
• 摩尔折射率: 106.799 cm^3
• 极化性: 40.93494 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.63
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5