{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]methylamine

• ChemBase编号: 483211
• 分子式: C18H21F2N5
• 平均质量: 345.3896464
• 单一同位素质量: 345.17650214
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN(CCn1nc(cc1C)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1F)F)CCn1nc(cc1C)C
• InChI: InChI=1S/C18H21F2N5/c1-12-8-13(2)25(23-12)7-6-24(3)11-14-10-21-22-18(14)16-5-4-15(19)9-17(16)20/h4-5,8-10H,6-7,11H2,1-3H3,(H,21,22)
• InChIKey: HNMMCJBJFDJZKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.180499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30103046
• LogD (pH = 7.4): 2.0672648
• Log P: 3.0978186
• 摩尔折射率: 106.2187 cm^3
• 极化性: 36.136543 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.11
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6