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

• ChemBase编号: 706233
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1(c(CN(Cc2cn(nc2)C)CCOC)ccc1)c1cnccc1
• Canonical SMILES: COCCN(Cc1cccn1c1cccnc1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H23N5O/c1-21-13-16(11-20-21)14-22(9-10-24-2)15-18-6-4-8-23(18)17-5-3-7-19-12-17/h3-8,11-13H,9-10,14-15H2,1-2H3
• InChIKey: BDQBDPPNCDUCMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: (2-methoxyethyl)[(1-methylpyrazol-4-yl)methyl]{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}amine
• 别名: (2-methoxyethyl)[(1-methyl-1H-pyrazol-4-yl)methyl][(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40356472
• LogD (pH = 7.4): 1.380003
• Log P: 1.6838475
• 摩尔折射率: 116.6332 cm^3
• 极化性: 37.00243 Å^3
• 极化表面积: 48.11 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.98
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8