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

• ChemBase编号: 620579
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(ncc(c1)CN(c1c(c(ncc1)OC)C#N)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(c1ccnc(c1C#N)OC)C
• InChI: InChI=1S/C19H19N5O2/c1-23(18-7-8-21-19(26-3)17(18)10-20)12-14-11-22-24(13-14)15-5-4-6-16(9-15)25-2/h4-9,11,13H,12H2,1-3H3
• InChIKey: QFSOGPBNCXWSOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8070772
• LogD (pH = 7.4): 2.8090942
• Log P: 2.80912
• 摩尔折射率: 100.2655 cm^3
• 极化性: 37.790474 Å^3
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.09
• 极化表面积: 76.2 Å^2
• 可自由旋转的化学键: 6