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

• ChemBase编号: 719346
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(n(c(nn1)C1CCN(CC1)C1CCOCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1CCOCC1)Cn1cccn1
• InChI: InChI=1S/C17H26N6O/c1-21-16(13-23-8-2-7-18-23)19-20-17(21)14-3-9-22(10-4-14)15-5-11-24-12-6-15/h2,7-8,14-15H,3-6,9-13H2,1H3
• InChIKey: ZQPDHZMDDZJZOV-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-(oxan-4-yl)piperidine
• IUPAC传统名: 4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
• 别名: 4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(tetrahydro-2H-pyran-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.421177
• LogD (pH = 7.4): -2.0113118
• Log P: -0.085623525
• 摩尔折射率: 105.6112 cm^3
• 极化性: 35.30001 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.46
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 4