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

• ChemBase编号: 673889
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2n(ccn2)CCC)CCC1)CC
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C17H28N6O/c1-4-9-22-11-8-18-15(22)13-21-10-6-7-14(12-21)16-19-20(3)17(24)23(16)5-2/h8,11,14H,4-7,9-10,12-13H2,1-3H3
• InChIKey: TYPCYCJWEMCGIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65778804
• LogD (pH = 7.4): 1.6091149
• Log P: 1.6690109
• 摩尔折射率: 94.3436 cm^3
• 极化性: 35.991196 Å^3
• 极化表面积: 56.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.09
• 极化表面积: 60.88 Å^2
• 可自由旋转的化学键: 6