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

• ChemBase编号: 571742
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1(c(nnc1)CC1CCN(Cc2c(n[nH]c2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1n[nH]cc1CN1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C19H24N6/c1-15-17(12-20-22-15)13-24-9-7-16(8-10-24)11-19-23-21-14-25(19)18-5-3-2-4-6-18/h2-6,12,14,16H,7-11,13H2,1H3,(H,20,22)
• InChIKey: QTOWDRPXYRDGEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.941825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0895792
• LogD (pH = 7.4): 0.6715222
• Log P: 1.734278
• 摩尔折射率: 111.8562 cm^3
• 极化性: 38.311615 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.1
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5