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

• ChemBase编号: 821083
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1nc(cn1CC1CCN(Cc2[nH]nc(c2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCC(CC1)Cn1nnc(c1)c1ccccc1
• InChI: InChI=1S/C19H24N6/c1-15-11-18(21-20-15)13-24-9-7-16(8-10-24)12-25-14-19(22-23-25)17-5-3-2-4-6-17/h2-6,11,14,16H,7-10,12-13H2,1H3,(H,20,21)
• InChIKey: WMCCNEVBXPOCDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2797489
• LogD (pH = 7.4): 2.0245323
• Log P: 2.620741
• 摩尔折射率: 111.1207 cm^3
• 极化性: 39.001637 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: 2.4
• LOG S: -2.7
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5