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

• ChemBase编号: 345985
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c1(n(c(nn1)C1CCN(Cc2cocc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cocc1)Cn1cncn1
• InChI: InChI=1S/C16H21N7O/c1-21-15(9-23-12-17-11-18-23)19-20-16(21)14-2-5-22(6-3-14)8-13-4-7-24-10-13/h4,7,10-12,14H,2-3,5-6,8-9H2,1H3
• InChIKey: HELREDVVEPGGAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(furan-3-ylmethyl)-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(3-furylmethyl)-4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4803808
• LogD (pH = 7.4): -0.7059196
• Log P: 0.13138938
• 摩尔折射率: 103.4358 cm^3
• 极化性: 33.568497 Å^3
• 极化表面积: 77.8 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: 6
• 质子供体: 0
• Log P: -0.11
• LOG S: -1.79
• 极化表面积: 77.8 Å^2
• 可自由旋转的化学键: 5