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

• ChemBase编号: 639255
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2ncnn2CC)CCC1)c1ccccc1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H23N7O/c1-2-24-16(19-13-20-24)12-23-10-6-7-14(11-23)17-21-22-18(26)25(17)15-8-4-3-5-9-15/h3-5,8-9,13-14H,2,6-7,10-12H2,1H3,(H,22,26)
• InChIKey: KNBCNHWSCTVLKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.63022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2424408
• LogD (pH = 7.4): 1.8406012
• Log P: 1.8600973
• 摩尔折射率: 110.1779 cm^3
• 极化性: 37.320164 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.31
• 极化表面积: 84.63 Å^2
• 可自由旋转的化学键: 5