1-ethyl-4-[({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-1H-pyrrole-2-carbonitrile

• ChemBase编号: 329736
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(ncc(c1)CN(Cc1cn(c(c1)C#N)CC)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1cc(n(c1)CC)C#N)C
• InChI: InChI=1S/C20H23N5O/c1-4-24-14-16(8-19(24)10-21)12-23(2)13-17-11-22-25(15-17)18-6-5-7-20(9-18)26-3/h5-9,11,14-15H,4,12-13H2,1-3H3
• InChIKey: WYJAFNRPHNNBBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-[({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0103017
• LogD (pH = 7.4): 2.6484995
• Log P: 3.0037284
• 摩尔折射率: 104.0414 cm^3
• 极化性: 39.71512 Å^3
• 极化表面积: 59.01 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.09
• 极化表面积: 59.01 Å^2
• 可自由旋转的化学键: 7