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

• ChemBase编号: 418852
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: n1n(cc(n1)c1ccc(cc1)C)C1CCN(Cc2n[nH]c(c2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)c1nnn(c1)C1CCN(CC1)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C19H24N6/c1-14-3-5-16(6-4-14)19-13-25(23-22-19)18-7-9-24(10-8-18)12-17-11-15(2)20-21-17/h3-6,11,13,18H,7-10,12H2,1-2H3,(H,20,21)
• InChIKey: JQFFCZSKSRVBSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.955235
• LogD (pH = 7.4): 2.5737767
• Log P: 2.9032235
• 摩尔折射率: 111.5024 cm^3
• 极化性: 38.922703 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.59
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4