2-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 627000
• 分子式: C16H18N8O2
• 平均质量: 354.36652
• 单一同位素质量: 354.15527186
• SMILES: c1(C(=O)N2CCC(c3nc(n[nH]3)C)CC2)cc(n2nnnc2)ccc1O
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)C(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C16H18N8O2/c1-10-18-15(20-19-10)11-4-6-23(7-5-11)16(26)13-8-12(2-3-14(13)25)24-9-17-21-22-24/h2-3,8-9,11,25H,4-7H2,1H3,(H,18,19,20)
• InChIKey: WVYJKJIFTZAQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-4-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-{[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonyl}-4-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.512317
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.159753
• LogD (pH = 7.4): 1.1278776
• Log P: 1.1602808
• 摩尔折射率: 97.5684 cm^3
• 极化性: 34.937134 Å^3
• 极化表面积: 125.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.89
• LOG S: -1.75
• 极化表面积: 125.71 Å^2
• 可自由旋转的化学键: 3