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

• ChemBase编号: 493311
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCCc1cn(nc1)C)c1oc(cc1)C
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)CNCCc1cnn(c1)C
• InChI: InChI=1S/C21H22FN5O/c1-15-6-7-20(28-15)21-17(12-23-9-8-16-11-24-26(2)13-16)14-27(25-21)19-5-3-4-18(22)10-19/h3-7,10-11,13-14,23H,8-9,12H2,1-2H3
• InChIKey: UDSISQWIVTYSEX-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}[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3208574
• LogD (pH = 7.4): 1.4151367
• Log P: 3.493993
• 摩尔折射率: 118.4599 cm^3
• 极化性: 41.779728 Å^3
• 极化表面积: 60.81 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: 6
• 质子供体: 1
• Log P: 3.57
• LOG S: -6.3
• 极化表面积: 60.81 Å^2
• 可自由旋转的化学键: 7