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

• ChemBase编号: 582059
• 分子式: C19H29N9
• 平均质量: 383.49386
• 单一同位素质量: 383.25459197
• SMILES: n1(c(nnc1C1CCN(Cc2ncnn2CC)CC1)Cn1c(ncc1)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ncnn1CC)Cn1ccnc1C
• InChI: InChI=1S/C19H29N9/c1-4-27-18(13-26-11-8-20-15(26)3)23-24-19(27)16-6-9-25(10-7-16)12-17-21-14-22-28(17)5-2/h8,11,14,16H,4-7,9-10,12-13H2,1-3H3
• InChIKey: HHGDPRGWBIFPKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1908107
• LogD (pH = 7.4): -0.28944868
• Log P: 0.0061969915
• 摩尔折射率: 122.0388 cm^3
• 极化性: 40.709064 Å^3
• 极化表面积: 82.48 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: 6
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.34
• 极化表面积: 82.48 Å^2
• 可自由旋转的化学键: 7