{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[3-(pyridin-3-yloxy)propyl]amine

• ChemBase编号: 337753
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(c(c[nH]n1)CNCCCOc1cnccc1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CNCCCOc1cccnc1
• InChI: InChI=1S/C19H21FN4O2/c1-25-18-6-5-14(10-17(18)20)19-15(12-23-24-19)11-21-8-3-9-26-16-4-2-7-22-13-16/h2,4-7,10,12-13,21H,3,8-9,11H2,1H3,(H,23,24)
• InChIKey: XXZTWBWFBQSTNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[3-(pyridin-3-yloxy)propyl]amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[3-(pyridin-3-yloxy)propyl]amine
• 别名: N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-(3-pyridinyloxy)-1-propanamine

理论计算性质

JChem

• Acid pKa: 14.474038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.883437
• LogD (pH = 7.4): 0.3695709
• Log P: 2.340222
• 摩尔折射率: 97.6979 cm^3
• 极化性: 38.51188 Å^3
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.82
• LOG S: -2.99
• 极化表面积: 72.06 Å^2
• 可自由旋转的化学键: 8