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

• ChemBase编号: 683364
• 分子式: C23H23FN6
• 平均质量: 402.4673232
• 单一同位素质量: 402.19682299
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCc1n2c(nn1)CCC2)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCc1nnc2n1CCC2)c1ccc(cc1)C
• InChI: InChI=1S/C23H23FN6/c1-16-4-10-20(11-5-16)30-15-18(23(28-30)17-6-8-19(24)9-7-17)13-25-14-22-27-26-21-3-2-12-29(21)22/h4-11,15,25H,2-3,12-14H2,1H3
• InChIKey: OJUMHKNUODZWAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-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-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0684237
• LogD (pH = 7.4): 3.4460528
• Log P: 3.599074
• 摩尔折射率: 117.0328 cm^3
• 极化性: 45.14188 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: 2.12
• LOG S: -6.0
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6