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

• ChemBase编号: 469482
• 分子式: C23H26FN5O
• 平均质量: 407.4838432
• 单一同位素质量: 407.2121387
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCc1n[nH]c(c1)C(C)(C)C)c1oc(cc1)C
• Canonical SMILES: Fc1cccc(c1)n1cc(c(n1)c1ccc(o1)C)CNCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C23H26FN5O/c1-15-8-9-20(30-15)22-16(14-29(28-22)19-7-5-6-17(24)10-19)12-25-13-18-11-21(27-26-18)23(2,3)4/h5-11,14,25H,12-13H2,1-4H3,(H,26,27)
• InChIKey: AGBQWBVHFWYLNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl]({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(5-tert-butyl-1H-pyrazol-3-yl)methyl]({[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl})amine
• 别名: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 13.917537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5461257
• LogD (pH = 7.4): 4.210243
• Log P: 4.6281853
• 摩尔折射率: 116.5101 cm^3
• 极化性: 45.54244 Å^3
• 极化表面积: 71.67 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: 5
• 质子供体: 2
• Log P: 4.44
• LOG S: -6.97
• 极化表面积: 71.67 Å^2
• 可自由旋转的化学键: 7