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

• ChemBase编号: 686669
• 分子式: C14H23N7O
• 平均质量: 305.37872
• 单一同位素质量: 305.19640839
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2ncnn2CC)CC1)CC
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C14H23N7O/c1-3-20-13(17-18-14(20)22)11-5-7-19(8-6-11)9-12-15-10-16-21(12)4-2/h10-11H,3-9H2,1-2H3,(H,18,22)
• InChIKey: PMHFSJMMVVXXGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 95.3029 cm^3
• 极化性: 31.45557 Å^3
• 极化表面积: 78.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.509929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0115356
• LogD (pH = 7.4): 0.28307548
• Log P: 0.40303937

Provided by Chembridge

• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.98