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

• ChemBase编号: 485710
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2n(c(nc2)C)C)CCC1)c1ccccc1
• Canonical SMILES: Cn1c(cnc1C)CN1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-14-20-11-17(23(14)2)13-24-10-6-7-15(12-24)18-21-22-19(26)25(18)16-8-4-3-5-9-16/h3-5,8-9,11,15H,6-7,10,12-13H2,1-2H3,(H,22,26)
• InChIKey: OPGMUACCBWGDGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.637596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13213643
• LogD (pH = 7.4): 1.5126512
• Log P: 1.8370544
• 摩尔折射率: 100.1945 cm^3
• 极化性: 38.11784 Å^3
• 极化表面积: 65.76 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: -0.25
• LOG S: -2.87
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 4