2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

• ChemBase编号: 768032
• 分子式: C14H16N8O
• 平均质量: 312.32984
• 单一同位素质量: 312.14470717
• SMILES: n1(c(nnn1)N)CC(=O)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1ccccc1)C)Cn1nnnc1N
• InChI: InChI=1S/C14H16N8O/c1-21(13(23)9-22-14(15)18-19-20-22)8-11-7-12(17-16-11)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,16,17)(H2,15,18,20)
• InChIKey: JYMGHMSHUYWCMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-(5-amino-1H-tetrazol-1-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.114486
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.30803248
• LogD (pH = 7.4): 0.30816078
• Log P: 0.3081625
• 摩尔折射率: 98.3502 cm^3
• 极化性: 32.458412 Å^3
• 极化表面积: 118.61 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: 2
• Log P: -0.25
• LOG S: -2.57
• 极化表面积: 118.61 Å^2
• 可自由旋转的化学键: 5