2-[({1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 817946
• 分子式: C16H18N8O2
• 平均质量: 354.36652
• 单一同位素质量: 354.15527186
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C16H18N8O2/c25-16(14-8-18-20-15(14)24-11-19-21-22-24)23-7-3-5-13(9-23)26-10-12-4-1-2-6-17-12/h1-2,4,6,8,11,13H,3,5,7,9-10H2,(H,18,20)
• InChIKey: OEWQNLIQQOVHSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 2-{[(1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• Acid pKa: 12.984641
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2060094
• LogD (pH = 7.4): 0.21406089
• Log P: 0.21416572
• 摩尔折射率: 96.0538 cm^3
• 极化性: 34.4522 Å^3
• 极化表面积: 114.71 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: 7
• 质子供体: 1
• Log P: -1.5
• LOG S: -0.51
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 5