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

• ChemBase编号: 743291
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(Cc2nc[nH]c2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1c[nH]cn1)Cn1ccnc1C
• InChI: InChI=1S/C17H24N8/c1-13-19-5-7-25(13)11-16-21-22-17(23(16)2)14-4-3-6-24(9-14)10-15-8-18-12-20-15/h5,7-8,12,14H,3-4,6,9-11H2,1-2H3,(H,18,20)
• InChIKey: BALFGLUENRLLKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-3-{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-4-ylmethyl)-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-(1H-imidazol-4-ylmethyl)-3-{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: 12.908644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3813171
• LogD (pH = 7.4): -1.0630543
• Log P: -0.40301645
• 摩尔折射率: 97.4157 cm^3
• 极化性: 36.146008 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: -0.82
• LOG S: -1.28
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 5