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

• ChemBase编号: 852778
• 分子式: C24H24ClN5O
• 平均质量: 433.93326
• 单一同位素质量: 433.16693809
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCc1n[nH]c2c1CCC2)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C24H24ClN5O/c1-31-18-11-9-17(10-12-18)30-15-16(24(29-30)19-5-2-3-7-21(19)25)13-26-14-23-20-6-4-8-22(20)27-28-23/h2-3,5,7,9-12,15,26H,4,6,8,13-14H2,1H3,(H,27,28)
• InChIKey: VJXQTXSJKVXHDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})amine
• 别名: 1-[3-(2-chlorophenyl)-1-(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): 2.8149905
• LogD (pH = 7.4): 4.5037255
• Log P: 4.9787703
• 摩尔折射率: 124.3904 cm^3
• 极化性: 49.006542 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: 3.89
• LOG S: -5.86
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 6