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

• ChemBase编号: 381398
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)C(n2ncnc2)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)C(n1cncn1)C
• InChI: InChI=1S/C15H23N7O2/c1-3-21-13(18-19-15(21)24)8-12-4-6-20(7-5-12)14(23)11(2)22-10-16-9-17-22/h9-12H,3-8H2,1-2H3,(H,19,24)
• InChIKey: WHLRPAIBIVISII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-({1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-({1-[2-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[2-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09276863
• LogD (pH = 7.4): -0.09288183
• Log P: -0.092573255
• 摩尔折射率: 99.4538 cm^3
• 极化性: 33.11208 Å^3
• 极化表面积: 95.72 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: 1
• Log P: 0.38
• LOG S: -1.96
• 极化表面积: 101.7 Å^2
• 可自由旋转的化学键: 5