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

• ChemBase编号: 865600
• 分子式: C16H22N8
• 平均质量: 326.39948
• 单一同位素质量: 326.19674274
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2nc[nH]c2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1c[nH]cn1)Cn1cncc1
• InChI: InChI=1S/C16H22N8/c1-22-15(10-24-6-4-17-12-24)20-21-16(22)13-3-2-5-23(8-13)9-14-7-18-11-19-14/h4,6-7,11-13H,2-3,5,8-10H2,1H3,(H,18,19)
• InChIKey: SPAMCMAGXPENTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908643
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0249782
• LogD (pH = 7.4): -1.0250007
• Log P: -0.5260812
• 摩尔折射率: 92.975 cm^3
• 极化性: 34.38495 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: -0.9
• LOG S: -1.11
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 5