N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 636715
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: n1(c(nnn1)CNC(=O)c1cn(nc1)C(C)C)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H17N7O/c1-11(2)21-10-12(8-17-21)15(23)16-9-14-18-19-20-22(14)13-6-4-3-5-7-13/h3-8,10-11H,9H2,1-2H3,(H,16,23)
• InChIKey: BWGSJHXAGZOCSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.12648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0838569
• LogD (pH = 7.4): 1.0838683
• Log P: 1.0838691
• 摩尔折射率: 98.9784 cm^3
• 极化性: 32.203003 Å^3
• 极化表面积: 90.52 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: 1
• Log P: 1.43
• LOG S: -2.69
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5