N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 443160
• 分子式: C15H15N7O
• 平均质量: 309.3259
• 单一同位素质量: 309.13380814
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1n(nnn1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H15N7O/c23-15(14-11-7-4-8-12(11)17-19-14)16-9-13-18-20-21-22(13)10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,16,23)(H,17,19)
• InChIKey: LLGDDGAAAFSGBU-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]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.995075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3444355
• LogD (pH = 7.4): 1.3444384
• Log P: 1.3444396
• 摩尔折射率: 87.1357 cm^3
• 极化性: 31.413267 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.2
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4