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

• ChemBase编号: 645089
• 分子式: C24H24FN5O
• 平均质量: 417.4786632
• 单一同位素质量: 417.19648863
• SMILES: n1(nc(c(c1)CNCc1n[nH]c2c1CCC2)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCc1n[nH]c2c1CCC2)c1ccccc1F
• InChI: InChI=1S/C24H24FN5O/c1-31-18-11-9-16(10-12-18)24-17(15-30(29-24)23-8-3-2-6-20(23)25)13-26-14-22-19-5-4-7-21(19)27-28-22/h2-3,6,8-12,15,26H,4-5,7,13-14H2,1H3,(H,27,28)
• InChIKey: BNCORAVONGAFIF-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-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl})amine
• 别名: 1-[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.353006
• LogD (pH = 7.4): 4.0419188
• Log P: 4.517428
• 摩尔折射率: 119.802 cm^3
• 极化性: 46.775803 Å^3
• 极化表面积: 67.76 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: 5
• 质子供体: 2
• Log P: 3.48
• LOG S: -5.73
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 6