N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 675591
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(Cc2cn(nc2)C(C)C)C)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1nnn[nH]1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C16H19N7O/c1-11(2)23-10-12(8-17-23)9-22(3)16(24)14-7-5-4-6-13(14)15-18-20-21-19-15/h4-8,10-11H,9H2,1-3H3,(H,18,19,20,21)
• InChIKey: BWDCVMVREWRJES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-N-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -0.09
• LOG S: -2.81
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 0.2880722
• LogD (pH = 7.4): -0.124957405
• Log P: 1.4775145
• 摩尔折射率: 114.9754 cm^3
• 极化性: 34.041515 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.1335588
• 质子受体: 5
• 质子供体: 1