{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[4-(1H-imidazol-1-yl)phenyl]methyl})methylamine

• ChemBase编号: 495480
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1ccc(n2cncc2)cc1)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C18H21N5/c1-22(12-18-16-3-2-4-17(16)20-21-18)11-14-5-7-15(8-6-14)23-10-9-19-13-23/h5-10,13H,2-4,11-12H2,1H3,(H,20,21)
• InChIKey: RLUDGZJWAXKTSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[4-(1H-imidazol-1-yl)phenyl]methyl})methylamine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[4-(imidazol-1-yl)phenyl]methyl})methylamine
• 别名: 1-[4-(1H-imidazol-1-yl)phenyl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3400943
• LogD (pH = 7.4): 2.2850301
• Log P: 2.5597153
• 摩尔折射率: 103.2396 cm^3
• 极化性: 35.51599 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.85
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5