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

• ChemBase编号: 758671
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2nc([nH]c2)CCCC)CC1)C)CC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C18H30N6O/c1-4-6-7-16-19-12-15(20-16)13-23-10-8-14(9-11-23)17-21-22(3)18(25)24(17)5-2/h12,14H,4-11,13H2,1-3H3,(H,19,20)
• InChIKey: YGJPFKWGRALVJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.061236024
• LogD (pH = 7.4): 1.6615473
• Log P: 2.1311405
• 摩尔折射率: 98.7487 cm^3
• 极化性: 37.832108 Å^3
• 极化表面积: 67.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.65
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 7