4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-methylpiperidine

• ChemBase编号: 765789
• 分子式: C15H24N6
• 平均质量: 288.39126
• 单一同位素质量: 288.2062448
• SMILES: n1(c(nnc1C1CCN(CC1)C)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C)Cn1ccnc1C
• InChI: InChI=1S/C15H24N6/c1-4-21-14(11-20-10-7-16-12(20)2)17-18-15(21)13-5-8-19(3)9-6-13/h7,10,13H,4-6,8-9,11H2,1-3H3
• InChIKey: FMYNLKVELRESNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7821217
• LogD (pH = 7.4): -1.2514966
• Log P: 0.11040905
• 摩尔折射率: 85.2731 cm^3
• 极化性: 31.569565 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 0.56
• LOG S: -0.77
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4