[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 688880
• 分子式: C17H19ClFN5
• 平均质量: 347.8176632
• 单一同位素质量: 347.13130153
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1c([nH]nc1)c1ccc(cc1)F)C
• Canonical SMILES: CN(Cc1c(C)nn(c1Cl)C)Cc1cn[nH]c1c1ccc(cc1)F
• InChI: InChI=1S/C17H19ClFN5/c1-11-15(17(18)24(3)22-11)10-23(2)9-13-8-20-21-16(13)12-4-6-14(19)7-5-12/h4-8H,9-10H2,1-3H3,(H,20,21)
• InChIKey: DHEGHAJUAPDQET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]({[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]({[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl})methylamine
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 11.594167
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3017737
• LogD (pH = 7.4): 2.4515622
• Log P: 2.5315137
• 摩尔折射率: 106.4316 cm^3
• 极化性: 36.601307 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.37
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5