N-(3-phenylprop-2-yn-1-yl)-N-propyl-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 621769
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c1(c(C(=O)N(CC#Cc2ccccc2)CCC)cn[nH]1)n1nnnc1
• Canonical SMILES: CCCN(C(=O)c1cn[nH]c1n1cnnn1)CC#Cc1ccccc1
• InChI: InChI=1S/C17H17N7O/c1-2-10-23(11-6-9-14-7-4-3-5-8-14)17(25)15-12-18-20-16(15)24-13-19-21-22-24/h3-5,7-8,12-13H,2,10-11H2,1H3,(H,18,20)
• InChIKey: VGBGMPOYVUYESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylprop-2-yn-1-yl)-N-propyl-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(3-phenylprop-2-yn-1-yl)-N-propyl-3-(1,2,3,4-tetrazol-1-yl)-2H-pyrazole-4-carboxamide
• 别名: N-(3-phenylprop-2-yn-1-yl)-N-propyl-5-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.429976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7797136
• LogD (pH = 7.4): 1.7793888
• Log P: 1.779785
• 摩尔折射率: 94.3225 cm^3
• 极化性: 34.202335 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.99
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7