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

• ChemBase编号: 408919
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(n(c(nn1)C1CCN(Cc2occc2)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccco1)Cn1cccn1
• InChI: InChI=1S/C18H24N6O/c1-2-24-17(14-23-9-4-8-19-23)20-21-18(24)15-6-10-22(11-7-15)13-16-5-3-12-25-16/h3-5,8-9,12,15H,2,6-7,10-11,13-14H2,1H3
• InChIKey: QLUWOODTDCMBKP-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-(furan-2-ylmethyl)piperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(furan-2-ylmethyl)piperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(2-furylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5560948
• LogD (pH = 7.4): 0.21847238
• Log P: 1.0947181
• 摩尔折射率: 108.8878 cm^3
• 极化性: 36.26422 Å^3
• 极化表面积: 64.91 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: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -1.91
• 极化表面积: 64.91 Å^2
• 可自由旋转的化学键: 6