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

• ChemBase编号: 825969
• 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(Cc1nc2c(nc1C)cccc2)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C18H21N5/c1-12-17(20-16-8-4-3-7-15(16)19-12)10-23(2)11-18-13-6-5-9-14(13)21-22-18/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,21,22)
• InChIKey: PXMZUUFGGRWDIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8549023
• LogD (pH = 7.4): 2.3243008
• Log P: 2.3352253
• 摩尔折射率: 90.7529 cm^3
• 极化性: 35.931892 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.66
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4