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

• ChemBase编号: 402920
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2[nH]nc(c2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H24N6O/c1-14-11-16(21-20-14)13-24-10-6-7-15(12-24)18-22-23(2)19(26)25(18)17-8-4-3-5-9-17/h3-5,8-9,11,15H,6-7,10,12-13H2,1-2H3,(H,20,21)
• InChIKey: UGGLHQCJVGQHNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.86822206
• LogD (pH = 7.4): 2.1522107
• Log P: 2.268014
• 摩尔折射率: 101.0779 cm^3
• 极化性: 38.18919 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: 0.42
• LOG S: -2.13
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 4