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

• ChemBase编号: 436060
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(n(c(nn1)C1CCN(CC1)CC#CCC)C)Cn1nccc1
• Canonical SMILES: CCC#CCN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H24N6/c1-3-4-5-10-22-12-7-15(8-13-22)17-20-19-16(21(17)2)14-23-11-6-9-18-23/h6,9,11,15H,3,7-8,10,12-14H2,1-2H3
• InChIKey: LGVHKQZFSFZPIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.87389255
• LogD (pH = 7.4): 0.87013626
• Log P: 1.4622722
• 摩尔折射率: 104.8177 cm^3
• 极化性: 34.22543 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.92
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6