4-(5-methylpyridin-2-yl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-4-ol

• ChemBase编号: 422873
• 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)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C16H18N8O2/c1-11-2-3-13(17-8-11)16(26)4-6-23(7-5-16)15(25)12-9-18-20-14(12)24-10-19-21-22-24/h2-3,8-10,26H,4-7H2,1H3,(H,18,20)
• InChIKey: CNEZKQXAKDFDJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.85164
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.26340201
• LogD (pH = 7.4): -0.14652993
• Log P: -0.14479518
• 摩尔折射率: 96.6044 cm^3
• 极化性: 34.310116 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: -1.87
• LOG S: -1.5
• 极化表面积: 125.71 Å^2
• 可自由旋转的化学键: 3