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

• ChemBase编号: 725264
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: n1(c(c(cn1)C(NCc1n(c2ncccn2)ccc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1cccn1c1ncccn1)C
• InChI: InChI=1S/C22H24N6O/c1-16(25-14-19-6-4-13-27(19)22-23-11-5-12-24-22)21-15-26-28(17(21)2)18-7-9-20(29-3)10-8-18/h4-13,15-16,25H,14H2,1-3H3
• InChIKey: WZDSAASRQWTESF-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-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})amine
• IUPAC传统名: {1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl})amine
• 别名: 1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8375992
• LogD (pH = 7.4): 2.5656195
• Log P: 3.4371467
• 摩尔折射率: 124.5522 cm^3
• 极化性: 43.85799 Å^3
• 极化表面积: 69.79 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: 7
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.71
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 6