{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 326558
• 分子式: C20H26FN5
• 平均质量: 355.4523432
• 单一同位素质量: 355.21722408
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(n[nH]c1)c1ccc(cc1)F)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H26FN5/c1-13(2)26(12-19-14(3)24-25(5)15(19)4)11-17-10-22-23-20(17)16-6-8-18(21)9-7-16/h6-10,13H,11-12H2,1-5H3,(H,22,23)
• InChIKey: PYBHTEAEITUKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(propan-2-yl)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(isopropyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine

理论计算性质

JChem

• Acid pKa: 14.501167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7626271
• LogD (pH = 7.4): 2.5113912
• Log P: 3.6512518
• 摩尔折射率: 115.6933 cm^3
• 极化性: 40.149086 Å^3
• 极化表面积: 49.74 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.53
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6