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

• ChemBase编号: 717407
• 分子式: C19H32N6
• 平均质量: 344.49758
• 单一同位素质量: 344.26884505
• SMILES: n1(c(nnc1C1CCN(CC1)CCC(C)C)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCC(C)C)Cn1ccnc1C
• InChI: InChI=1S/C19H32N6/c1-5-25-18(14-24-13-9-20-16(24)4)21-22-19(25)17-7-11-23(12-8-17)10-6-15(2)3/h9,13,15,17H,5-8,10-12,14H2,1-4H3
• InChIKey: ZCZILYSEDIZJEV-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-(3-methylbutyl)piperidine
• IUPAC传统名: 4-{4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(3-methylbutyl)piperidine
• 别名: 4-{4-ethyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(3-methylbutyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6521225
• LogD (pH = 7.4): -0.5375462
• Log P: 1.7213272
• 摩尔折射率: 103.6953 cm^3
• 极化性: 38.932796 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.84
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 7