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

• ChemBase编号: 712008
• 分子式: C17H27ClN6O
• 平均质量: 366.88888
• 单一同位素质量: 366.19348719
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2c([nH]c(n2)CCCC)Cl)CCC1)CC
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN1CCCC(C1)c1n[nH]c(=O)n1CC)Cl
• InChI: InChI=1S/C17H27ClN6O/c1-3-5-8-14-19-13(15(18)20-14)11-23-9-6-7-12(10-23)16-21-22-17(25)24(16)4-2/h12H,3-11H2,1-2H3,(H,19,20)(H,22,25)
• InChIKey: IJSWPQJKNGKWCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.101479
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6303909
• LogD (pH = 7.4): 2.3564613
• Log P: 2.3824272
• 摩尔折射率: 98.5039 cm^3
• 极化性: 37.924675 Å^3
• 极化表面积: 76.62 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: 2
• Log P: 1.26
• LOG S: -2.95
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 7