{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}(pyridin-3-ylmethyl)amine

• ChemBase编号: 677425
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCc1cnccc1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nn(cc1CNCc1cccnc1)c1cccc(c1)F
• InChI: InChI=1S/C21H19FN4O/c1-15-7-8-20(27-15)21-17(13-24-12-16-4-3-9-23-11-16)14-26(25-21)19-6-2-5-18(22)10-19/h2-11,14,24H,12-13H2,1H3
• InChIKey: MWLWLAAVTIGHHA-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}(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}(pyridin-3-ylmethyl)amine
• 别名: 1-[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7520581
• LogD (pH = 7.4): 2.4261365
• Log P: 3.5597994
• 摩尔折射率: 102.6446 cm^3
• 极化性: 40.5543 Å^3
• 极化表面积: 55.88 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: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.59
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 6