{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(pyridin-3-yl)propan-2-yl]amine

• ChemBase编号: 443478
• 分子式: C18H18F2N4
• 平均质量: 328.3591264
• 单一同位素质量: 328.14995304
• SMILES: c1(c(c[nH]n1)CNC(Cc1cnccc1)C)c1c(cc(cc1)F)F
• Canonical SMILES: CC(Cc1cccnc1)NCc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C18H18F2N4/c1-12(7-13-3-2-6-21-9-13)22-10-14-11-23-24-18(14)16-5-4-15(19)8-17(16)20/h2-6,8-9,11-12,22H,7,10H2,1H3,(H,23,24)
• InChIKey: IKONYADKVIYWKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(pyridin-3-yl)propan-2-yl]amine
• IUPAC传统名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(pyridin-3-yl)propan-2-yl]amine
• 别名: N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-pyridinyl)-2-propanamine

理论计算性质

JChem

• Acid pKa: 14.182535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.16893698
• LogD (pH = 7.4): 1.1500719
• Log P: 3.366295
• 摩尔折射率: 89.8199 cm^3
• 极化性: 34.896633 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 2.66
• LOG S: -3.31
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6