4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 325160
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(n(c(nn1)C1CCN(C(=O)c2ncc[nH]2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1[nH]ccn1)Cn1cccn1
• InChI: InChI=1S/C17H22N8O/c1-2-25-14(12-24-9-3-6-20-24)21-22-16(25)13-4-10-23(11-5-13)17(26)15-18-7-8-19-15/h3,6-9,13H,2,4-5,10-12H2,1H3,(H,18,19)
• InChIKey: DUKDBJLWCMOXMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1H-imidazole-2-carbonyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(1H-imidazol-2-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 9.8253145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3524469
• LogD (pH = 7.4): -0.35145777
• Log P: -0.34985802
• 摩尔折射率: 109.258 cm^3
• 极化性: 35.820126 Å^3
• 极化表面积: 97.52 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: -0.37
• LOG S: -2.78
• 极化表面积: 97.52 Å^2
• 可自由旋转的化学键: 5