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

• ChemBase编号: 833845
• 分子式: C21H21FN6O
• 平均质量: 392.4294432
• 单一同位素质量: 392.17608754
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCc1n2c(nn1)CCC2)c1oc(cc1)C
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)CNCc1nnc2n1CCC2
• InChI: InChI=1S/C21H21FN6O/c1-14-7-8-18(29-14)21-15(13-28(26-21)17-5-2-4-16(22)10-17)11-23-12-20-25-24-19-6-3-9-27(19)20/h2,4-5,7-8,10,13,23H,3,6,9,11-12H2,1H3
• InChIKey: RFUARAAWMWHRJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}({5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl})amine
• IUPAC传统名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)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){[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-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): 0.8390674
• LogD (pH = 7.4): 2.1998465
• Log P: 2.3454604
• 摩尔折射率: 109.5322 cm^3
• 极化性: 42.01844 Å^3
• 极化表面积: 73.7 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: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.65
• 极化表面积: 73.7 Å^2
• 可自由旋转的化学键: 6