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

• ChemBase编号: 497982
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1(c(ncc1)C1CCN(CC1)C(C)C)c1cc(c2nnc([nH]2)C)ccc1
• Canonical SMILES: CC(N1CCC(CC1)c1nccn1c1cccc(c1)c1nnc([nH]1)C)C
• InChI: InChI=1S/C20H26N6/c1-14(2)25-10-7-16(8-11-25)20-21-9-12-26(20)18-6-4-5-17(13-18)19-22-15(3)23-24-19/h4-6,9,12-14,16H,7-8,10-11H2,1-3H3,(H,22,23,24)
• InChIKey: QLXCINYDLUKAEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.563891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6759402
• LogD (pH = 7.4): 0.2545538
• Log P: 2.0055091
• 摩尔折射率: 126.0541 cm^3
• 极化性: 40.854717 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: 2.1
• LOG S: -2.54
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4