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

• ChemBase编号: 333314
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: n1n(cc(c1c1cc(OC)ccc1)CNC(Cc1cnccc1)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CNC(Cc1cccnc1)C)c1ccccc1
• InChI: InChI=1S/C25H26N4O/c1-19(14-20-8-7-13-26-16-20)27-17-22-18-29(23-10-4-3-5-11-23)28-25(22)21-9-6-12-24(15-21)30-2/h3-13,15-16,18-19,27H,14,17H2,1-2H3
• InChIKey: ZQGCQCKHGHISHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5114362
• LogD (pH = 7.4): 2.5203164
• Log P: 4.7048545
• 摩尔折射率: 120.5246 cm^3
• 极化性: 48.495136 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.26
• LOG S: -4.95
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7