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

• ChemBase编号: 598333
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C1(C(=O)N2CCC(Cc3n(c(=O)[nH]n3)CC)CC2)(CC1)c1ccccc1
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-2-24-17(21-22-19(24)26)14-15-8-12-23(13-9-15)18(25)20(10-11-20)16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H,22,26)
• InChIKey: HQIWOBBXCMKPPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3923578
• LogD (pH = 7.4): 2.3920555
• Log P: 2.3923616
• 摩尔折射率: 99.3787 cm^3
• 极化性: 38.207733 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.65
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5