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

• ChemBase编号: 758897
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: n1(c(nnc1C1CCN(CC1)CC#CCC)Cn1c(ncc1)C)C
• Canonical SMILES: CCC#CCN1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C18H26N6/c1-4-5-6-10-23-11-7-16(8-12-23)18-21-20-17(22(18)3)14-24-13-9-19-15(24)2/h9,13,16H,4,7-8,10-12,14H2,1-3H3
• InChIKey: CXWZCTUROGLJHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(pent-2-yn-1-yl)piperidine
• IUPAC传统名: 4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(pent-2-yn-1-yl)piperidine
• 别名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-pent-2-yn-1-ylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0839412
• LogD (pH = 7.4): 0.4437526
• Log P: 1.2626829
• 摩尔折射率: 98.2065 cm^3
• 极化性: 35.99502 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.78
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6