3-propyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 381311
• 分子式: C10H15N7O
• 平均质量: 249.2724
• 单一同位素质量: 249.13380814
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C10H15N7O/c1-3-4-7-5-8(13-12-7)10(18)11-6(2)9-14-16-17-15-9/h5-6H,3-4H2,1-2H3,(H,11,18)(H,12,13)(H,14,15,16,17)
• InChIKey: KMLXFVQFWNWVQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-propyl-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-propyl-N-[1-(1H-tetrazol-5-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 4.04667
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.0693291
• LogD (pH = 7.4): -1.4354507
• Log P: 0.17041561
• 摩尔折射率: 68.1115 cm^3
• 极化性: 23.872295 Å^3
• 极化表面积: 112.24 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: 5
• 质子供体: 3
• Log P: -0.69
• LOG S: -1.74
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 5