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

• ChemBase编号: 467457
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: n1(c(nnc1C1CCN(Cc2ncc[nH]2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ncc[nH]1)Cn1ccnc1C
• InChI: InChI=1S/C17H24N8/c1-13-18-7-10-25(13)12-16-21-22-17(23(16)2)14-3-8-24(9-4-14)11-15-19-5-6-20-15/h5-7,10,14H,3-4,8-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: AWDAISREGFIMDJ-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 12.618491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9019375
• LogD (pH = 7.4): -0.9229119
• Log P: -0.56722933
• 摩尔折射率: 97.4189 cm^3
• 极化性: 36.14707 Å^3
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -1.63
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 5