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

• ChemBase编号: 614016
• 分子式: C16H22N8
• 平均质量: 326.39948
• 单一同位素质量: 326.19674274
• SMILES: c1(n(c(nn1)C1CN(Cc2nc[nH]c2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1c[nH]cn1)Cn1cccn1
• InChI: InChI=1S/C16H22N8/c1-22-15(11-24-7-3-5-19-24)20-21-16(22)13-4-2-6-23(9-13)10-14-8-17-12-18-14/h3,5,7-8,12-13H,2,4,6,9-11H2,1H3,(H,17,18)
• InChIKey: NSQJBJSCEREMDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1717503
• LogD (pH = 7.4): -0.6369159
• Log P: -0.20342718
• 摩尔折射率: 104.0269 cm^3
• 极化性: 34.378807 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: -0.52
• LOG S: -1.44
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 5