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

• ChemBase编号: 625566
• 分子式: C25H27N5
• 平均质量: 397.51538
• 单一同位素质量: 397.22664589
• SMILES: n1(nc(c(c1)CNCc1n[nH]c2c1CCC2)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CNCc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C25H27N5/c1-17-11-12-18(2)24(13-17)30-16-20(25(29-30)19-7-4-3-5-8-19)14-26-15-23-21-9-6-10-22(21)27-28-23/h3-5,7-8,11-13,16,26H,6,9-10,14-15H2,1-2H3,(H,27,28)
• InChIKey: MUBPWUFRIXXEMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3936915
• LogD (pH = 7.4): 5.0829077
• Log P: 5.55924
• 摩尔折射率: 123.2048 cm^3
• 极化性: 48.228184 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.17
• LOG S: -6.37
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6