4-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}butanamide

• ChemBase编号: 573185
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: c1(n(c(nn1)C1CCN(CC1)CCCC(=O)N)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCCC(=O)N)Cn1cccn1
• InChI: InChI=1S/C17H27N7O/c1-2-24-16(13-23-10-4-8-19-23)20-21-17(24)14-6-11-22(12-7-14)9-3-5-15(18)25/h4,8,10,14H,2-3,5-7,9,11-13H2,1H3,(H2,18,25)
• InChIKey: IXSNISCRBXCYKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.268396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6536229
• LogD (pH = 7.4): -2.0250804
• Log P: -0.49328703
• 摩尔折射率: 109.2455 cm^3
• 极化性: 36.553463 Å^3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.86
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 8