{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}({1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine

• ChemBase编号: 320970
• 分子式: C19H16F2N6O
• 平均质量: 382.3667464
• 单一同位素质量: 382.1353656
• SMILES: n1c(onc1c1ccncc1)C(NCc1c(c2c(cc(cc2)F)F)n[nH]c1)C
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CNC(c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C19H16F2N6O/c1-11(19-25-18(27-28-19)12-4-6-22-7-5-12)23-9-13-10-24-26-17(13)15-3-2-14(20)8-16(15)21/h2-8,10-11,23H,9H2,1H3,(H,24,26)
• InChIKey: CBNDLCBAEXFLJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}({1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• IUPAC传统名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}({1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl})amine
• 别名: N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-1-[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.182401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1073153
• LogD (pH = 7.4): 3.3865647
• Log P: 3.5011053
• 摩尔折射率: 110.4942 cm^3
• 极化性: 38.554787 Å^3
• 极化表面积: 92.52 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: 6
• 质子供体: 2
• Log P: 1.27
• LOG S: -3.71
• 极化表面积: 92.52 Å^2
• 可自由旋转的化学键: 6