N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 445071
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1(c(c(cn1)C(NC(=O)CCn1nnnc1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)CCn1cnnn1
• InChI: InChI=1S/C17H21N7O/c1-12-6-4-5-7-16(12)24-14(3)15(10-19-24)13(2)20-17(25)8-9-23-11-18-21-22-23/h4-7,10-11,13H,8-9H2,1-3H3,(H,20,25)
• InChIKey: HNGYFMBTOOOLIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4241967
• LogD (pH = 7.4): 1.4242893
• Log P: 1.4242905
• 摩尔折射率: 108.6215 cm^3
• 极化性: 36.01035 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.124209

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.99
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6