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

• ChemBase编号: 568029
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: Cc1c(CN2CCCC(C2)c2nnc[nH]2)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C19H24N6O/c1-14-17(19(26)25(23(14)2)16-8-4-3-5-9-16)12-24-10-6-7-15(11-24)18-20-13-21-22-18/h3-5,8-9,13,15H,6-7,10-12H2,1-2H3,(H,20,21,22)
• InChIKey: GXHRXGSRPJCDPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.674796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5873327
• LogD (pH = 7.4): -0.9190242
• Log P: 0.39964187
• 摩尔折射率: 103.5293 cm^3
• 极化性: 38.195225 Å^3
• 极化表面积: 68.36 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: 0.57
• LOG S: -2.26
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 4