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

• ChemBase编号: 521984
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2ncc[nH]2)CCC1)c1ccccc1
• Canonical SMILES: Cn1nc(n(c1=O)c1ccccc1)C1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H22N6O/c1-22-18(25)24(15-7-3-2-4-8-15)17(21-22)14-6-5-11-23(12-14)13-16-19-9-10-20-16/h2-4,7-10,14H,5-6,11-13H2,1H3,(H,19,20)
• InChIKey: DPKIQDWXYYWRQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 12.618482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9993647
• LogD (pH = 7.4): 1.8205425
• Log P: 1.867155
• 摩尔折射率: 95.2033 cm^3
• 极化性: 36.43613 Å^3
• 极化表面积: 67.83 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: 0.1
• LOG S: -3.06
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 4