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

• ChemBase编号: 404693
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNCCCOc1cnccc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNCCCOc1cccnc1)c1ccccc1
• InChI: InChI=1S/C25H26N4O2/c1-30-23-11-5-8-20(16-23)25-21(19-29(28-25)22-9-3-2-4-10-22)17-26-14-7-15-31-24-12-6-13-27-18-24/h2-6,8-13,16,18-19,26H,7,14-15,17H2,1H3
• InChIKey: ILQDNQRNRHIYHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7629002
• LogD (pH = 7.4): 2.0447905
• Log P: 3.9791546
• 摩尔折射率: 122.1558 cm^3
• 极化性: 49.20607 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.71
• LOG S: -5.4
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 9