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

• ChemBase编号: 833609
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: C(=O)(N(C(c1n[nH]c(c1)c1ccccc1)C)C)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1[nH]nnn1)C)c1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C20H19N7O/c1-13(17-12-18(22-21-17)14-8-4-3-5-9-14)27(2)20(28)16-11-7-6-10-15(16)19-23-25-26-24-19/h3-13H,1-2H3,(H,21,22)(H,23,24,25,26)
• InChIKey: BQDMNPDHFAGHSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1333146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6084013
• LogD (pH = 7.4): 1.1954076
• Log P: 2.797918
• 摩尔折射率: 119.5774 cm^3
• 极化性: 41.367104 Å^3
• 极化表面积: 103.45 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: 1.44
• LOG S: -3.15
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 5