{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine

• ChemBase编号: 345897
• 分子式: C19H17F2N5
• 平均质量: 353.3685864
• 单一同位素质量: 353.14520201
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C19H17F2N5/c1-25(12-15-10-22-18-4-2-3-7-26(15)18)11-13-9-23-24-19(13)16-6-5-14(20)8-17(16)21/h2-10H,11-12H2,1H3,(H,23,24)
• InChIKey: UYLGLMNSHFRDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• IUPAC传统名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• 别名: 1-[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.180382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5511249
• LogD (pH = 7.4): 2.3700812
• Log P: 2.968084
• 摩尔折射率: 97.8536 cm^3
• 极化性: 36.990078 Å^3
• 极化表面积: 49.22 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: 3.46
• LOG S: -3.72
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 5