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

• ChemBase编号: 384746
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)c1cc(n2nccc2)ccc1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C18H22N6/c1-14-20-18(24(21-14)16-7-11-22(2)12-8-16)15-5-3-6-17(13-15)23-10-4-9-19-23/h3-6,9-10,13,16H,7-8,11-12H2,1-2H3
• InChIKey: ACXVOCKDNPLPCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9677425
• LogD (pH = 7.4): 0.70923
• Log P: 2.2649648
• 摩尔折射率: 117.6743 cm^3
• 极化性: 37.142464 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.52
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3