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

• ChemBase编号: 827113
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CCC(Cc2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C16H22N6O3/c1-3-22-14(19-20-16(22)25)8-11-4-6-21(7-5-11)15(24)13-9-12(10(2)23)17-18-13/h9,11H,3-8H2,1-2H3,(H,17,18)(H,20,25)
• InChIKey: UUHGWPAMJAZATK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.837195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.057339985
• LogD (pH = 7.4): -0.18687372
• Log P: -0.055395354
• 摩尔折射率: 91.6497 cm^3
• 极化性: 33.871983 Å^3
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.85
• LOG S: -0.6
• 极化表面积: 116.74 Å^2
• 可自由旋转的化学键: 5