{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})amine

• ChemBase编号: 708150
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1(c(c(cn1)C(NCc1n(ccc1)c1cnccc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1cccn1c1cccnc1)C
• InChI: InChI=1S/C23H25N5O/c1-17(25-15-21-7-5-13-27(21)20-6-4-12-24-14-20)23-16-26-28(18(23)2)19-8-10-22(29-3)11-9-19/h4-14,16-17,25H,15H2,1-3H3
• InChIKey: JBBOYVINTYTFQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64090896
• LogD (pH = 7.4): 2.555662
• Log P: 3.4641986
• 摩尔折射率: 125.785 cm^3
• 极化性: 45.45177 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.82
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6