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

• ChemBase编号: 407674
• 分子式: C23H21ClFN5
• 平均质量: 421.8977432
• 单一同位素质量: 421.1469516
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCc1n[nH]c2c1CCC2)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C23H21ClFN5/c24-20-6-2-1-4-18(20)23-15(14-30(29-23)17-10-8-16(25)9-11-17)12-26-13-22-19-5-3-7-21(19)27-28-22/h1-2,4,6,8-11,14,26H,3,5,7,12-13H2,(H,27,28)
• InChIKey: DVBHLZXAKKVXJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl})amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-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): 3.1153638
• LogD (pH = 7.4): 4.8040986
• Log P: 5.279144
• 摩尔折射率: 118.1436 cm^3
• 极化性: 46.124393 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: 3.99
• LOG S: -6.32
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6