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

• ChemBase编号: 773253
• 分子式: C20H30N8
• 平均质量: 382.5058
• 单一同位素质量: 382.259343
• SMILES: n1(c(nnc1C1CCN(Cc2n(ccn2)C(C)C)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1nccn1C(C)C)Cn1ccnc1C
• InChI: InChI=1S/C20H30N8/c1-15(2)28-12-8-22-18(28)13-26-9-5-17(6-10-26)20-24-23-19(25(20)4)14-27-11-7-21-16(27)3/h7-8,11-12,15,17H,5-6,9-10,13-14H2,1-4H3
• InChIKey: XXMBKZWYEWEGCQ-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-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidine
• IUPAC传统名: 1-[(1-isopropylimidazol-2-yl)methyl]-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1827216
• LogD (pH = 7.4): -0.0037057754
• Log P: 0.4298297
• 摩尔折射率: 111.483 cm^3
• 极化性: 41.581787 Å^3
• 极化表面积: 69.59 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: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -1.58
• 极化表面积: 69.59 Å^2
• 可自由旋转的化学键: 6