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

• ChemBase编号: 570804
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CNCCCc1cnccc1
• Canonical SMILES: Cn1nc(c(c1)CNCCCc1cccnc1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C25H26N4O/c1-29-19-22(18-27-16-6-8-20-7-5-15-26-17-20)25(28-29)21-11-13-24(14-12-21)30-23-9-3-2-4-10-23/h2-5,7,9-15,17,19,27H,6,8,16,18H2,1H3
• InChIKey: XLIOFFJMMXFHTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2780796
• LogD (pH = 7.4): 2.425157
• Log P: 4.732848
• 摩尔折射率: 131.0261 cm^3
• 极化性: 47.760952 Å^3
• 极化表面积: 51.97 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: 1
• Log P: 4.5
• LOG S: -5.52
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 9