4-(4-ethyl-1H-pyrazol-5-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine

• ChemBase编号: 665471
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C17H21N7/c1-2-13-12-18-19-16(13)14-8-10-23(11-9-14)17-20-21-22-24(17)15-6-4-3-5-7-15/h3-7,12,14H,2,8-11H2,1H3,(H,18,19)
• InChIKey: YCAWABXCJIGLDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine
• IUPAC传统名: 4-(4-ethyl-2H-pyrazol-3-yl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidine
• 别名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-(1-phenyl-1H-tetrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.4996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.178054
• LogD (pH = 7.4): 3.1783707
• Log P: 3.1783748
• 摩尔折射率: 96.9645 cm^3
• 极化性: 35.196476 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.77
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4