methyl 4-[({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 777907
• 分子式: C17H18FN5O2
• 平均质量: 343.3555232
• 单一同位素质量: 343.14445306
• SMILES: c1(c(c[nH]n1)CN(Cc1cn(nc1)c1ccc(cc1)F)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]cc1CN(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H18FN5O2/c1-22(11-13-8-19-21-16(13)17(24)25-2)9-12-7-20-23(10-12)15-5-3-14(18)4-6-15/h3-8,10H,9,11H2,1-2H3,(H,19,21)
• InChIKey: DYYOIRRQGIVAIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 4-[({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]-1H-pyrazole-3-carboxylate
• 别名: methyl 4-{[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.970599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5462888
• LogD (pH = 7.4): 2.3307183
• Log P: 2.3611474
• 摩尔折射率: 93.1321 cm^3
• 极化性: 34.9683 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 1.67
• LOG S: -2.12
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7