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

• ChemBase编号: 451941
• 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)NCc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C15H15N7O/c23-15(13-11-5-2-6-12(11)17-18-13)16-8-9-3-1-4-10(7-9)14-19-21-22-20-14/h1,3-4,7H,2,5-6,8H2,(H,16,23)(H,17,18)(H,19,20,21,22)
• InChIKey: BZVNOWSWZASPAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[3-(1H-tetrazol-5-yl)benzyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.291833
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.4246659
• LogD (pH = 7.4): -0.08404358
• Log P: 1.514409
• 摩尔折射率: 98.236 cm^3
• 极化性: 31.415503 Å^3
• 极化表面积: 112.24 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: 3
• Log P: 1.06
• LOG S: -2.36
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 4