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

• ChemBase编号: 639210
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1c(c2nnn[nH]2)cccc1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C20H19N7O/c1-13(18-12-21-27(14(18)2)15-8-4-3-5-9-15)22-20(28)17-11-7-6-10-16(17)19-23-25-26-24-19/h3-13H,1-2H3,(H,22,28)(H,23,24,25,26)
• InChIKey: YSTSBEKMSITWOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.134413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5655537
• LogD (pH = 7.4): 1.1520942
• Log P: 2.7545502
• 摩尔折射率: 119.9381 cm^3
• 极化性: 40.61295 Å^3
• 极化表面积: 101.38 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: 2.52
• LOG S: -4.08
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5