N-[2-(1H-imidazol-4-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 227374
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCCc1c[nH]cn1
• InChI: InChI=1S/C12H15N5O/c18-12(14-5-4-8-6-13-7-15-8)11-9-2-1-3-10(9)16-17-11/h6-7H,1-5H2,(H,13,15)(H,14,18)(H,16,17)
• InChIKey: NTWMLUHEMBXGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

登记号

• PubChem SID: 164283284
• PubChem CID: 71754504

理论计算性质

• Acid pKa: 12.934967
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.35523918
• LogD (pH = 7.4): 0.38183656
• Log P: 0.43386343
• 摩尔折射率: 68.0058 cm^3
• 极化性: 24.74968 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds