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

• ChemBase编号: 461781
• 分子式: C23H23FN6O
• 平均质量: 418.4667232
• 单一同位素质量: 418.19173761
• SMILES: n1c(c(cn1c1ccccc1)CNCc1n2c(nn1)CCC2)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CNCc1nnc2n1CCC2)c1ccccc1
• InChI: InChI=1S/C23H23FN6O/c1-31-18-9-10-19(20(24)12-18)23-16(15-30(28-23)17-6-3-2-4-7-17)13-25-14-22-27-26-21-8-5-11-29(21)22/h2-4,6-7,9-10,12,15,25H,5,8,11,13-14H2,1H3
• InChIKey: IUAMJKRCSYFJRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• 别名: (6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl){[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4009552
• LogD (pH = 7.4): 2.776084
• Log P: 2.9279811
• 摩尔折射率: 118.4548 cm^3
• 极化性: 45.89479 Å^3
• 极化表面积: 69.79 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: 7
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.16
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 6