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

• ChemBase编号: 422974
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2ncc[nH]2)CCC1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C17H20N6O/c24-17-21-20-16(23(17)14-6-2-1-3-7-14)13-5-4-10-22(11-13)12-15-18-8-9-19-15/h1-3,6-9,13H,4-5,10-12H2,(H,18,19)(H,21,24)
• InChIKey: AVSUGIKTLXOVOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7527926
• LogD (pH = 7.4): 1.591412
• Log P: 1.6434789
• 摩尔折射率: 90.3066 cm^3
• 极化性: 34.596954 Å^3
• 极化表面积: 76.62 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: 2
• Log P: 0.34
• LOG S: -3.17
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 4