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

• ChemBase编号: 570481
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2cc([nH]n2)N)CC1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H21N7O2/c19-15-11-14(20-21-15)17(26)24-8-6-12(7-9-24)10-16-22-23-18(27)25(16)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,23,27)(H3,19,20,21)
• InChIKey: LKYNVPWAOMBZAF-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]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]methyl}-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-({1-[(5-amino-1H-pyrazol-3-yl)carbonyl]piperidin-4-yl}methyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.601258
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0283743
• LogD (pH = 7.4): 1.0259391
• Log P: 1.0284716
• 摩尔折射率: 100.3521 cm^3
• 极化性: 37.095676 Å^3
• 极化表面积: 119.71 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: 3
• Log P: -1.45
• LOG S: -1.95
• 极化表面积: 125.69 Å^2
• 可自由旋转的化学键: 4