{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine

• ChemBase编号: 405511
• 分子式: C22H20ClFN6
• 平均质量: 422.8858032
• 单一同位素质量: 422.14220057
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCc1n2c(nn1)CCC2)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1nnc2n1CCC2
• InChI: InChI=1S/C22H20ClFN6/c23-19-5-2-1-4-18(19)22-15(14-30(28-22)17-9-7-16(24)8-10-17)12-25-13-21-27-26-20-6-3-11-29(20)21/h1-2,4-5,7-10,14,25H,3,6,11-13H2
• InChIKey: FYTXLYCFFLAEAW-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}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1611075
• LogD (pH = 7.4): 3.5373154
• Log P: 3.689697
• 摩尔折射率: 116.7964 cm^3
• 极化性: 45.248833 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.86
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6