{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})methylamine

• ChemBase编号: 699572
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1n(ccn1)CCOC)C
• Canonical SMILES: COCCn1ccnc1CN(Cc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C15H23N5O/c1-19(10-14-12-4-3-5-13(12)17-18-14)11-15-16-6-7-20(15)8-9-21-2/h6-7H,3-5,8-11H2,1-2H3,(H,17,18)
• InChIKey: DAELCKRLTWEKCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl})methylamine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[1-(2-methoxyethyl)imidazol-2-yl]methyl})methylamine
• 别名: 1-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-N-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.417595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3159489
• LogD (pH = 7.4): 0.90799475
• Log P: 0.92794776
• 摩尔折射率: 83.5132 cm^3
• 极化性: 31.36989 Å^3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.3
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7