3-[1-(5-amino-1H-pyrazole-3-carbonyl)piperidin-4-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 861389
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)c2cc([nH]n2)N)CC1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C18H21N7O2/c1-23-18(27)25(13-5-3-2-4-6-13)16(22-23)12-7-9-24(10-8-12)17(26)14-11-15(19)21-20-14/h2-6,11-12H,7-10H2,1H3,(H3,19,20,21)
• InChIKey: ODGUCSOCIHKTSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.66772
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.063478
• LogD (pH = 7.4): 1.0633167
• Log P: 1.0635462
• 摩尔折射率: 100.6737 cm^3
• 极化性: 37.09561 Å^3
• 极化表面积: 110.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.96
• LOG S: -1.51
• 极化表面积: 114.83 Å^2
• 可自由旋转的化学键: 3