2-hydroxy-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase编号: 541376
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: c1(C(=O)NC(c2n(ncc2)C)CC)cc(n2nnnc2)ccc1O
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C15H17N7O2/c1-3-12(13-6-7-17-21(13)2)18-15(24)11-8-10(4-5-14(11)23)22-9-16-19-20-22/h4-9,12,23H,3H2,1-2H3,(H,18,24)
• InChIKey: NBSALCYCNVLZDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: 2-hydroxy-N-[1-(2-methylpyrazol-3-yl)propyl]-5-(1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 2-hydroxy-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-5-(1H-tetrazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.640767
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4424386
• LogD (pH = 7.4): 1.418761
• Log P: 1.4428529
• 摩尔折射率: 101.2852 cm^3
• 极化性: 32.831524 Å^3
• 极化表面积: 110.75 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: 6
• 质子供体: 2
• Log P: 0.99
• LOG S: -1.85
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 5