methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 789621
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(Cc1cnccc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)Cc1cccnc1
• InChI: InChI=1S/C24H24N4O/c1-27(16-19-7-6-14-25-15-19)17-21-18-28(2)26-24(21)20-10-12-23(13-11-20)29-22-8-4-3-5-9-22/h3-15,18H,16-17H2,1-2H3
• InChIKey: HEGNOWZLCULZNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: methyl({[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: N-methyl-1-[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9270456
• LogD (pH = 7.4): 3.6901371
• Log P: 4.382666
• 摩尔折射率: 126.9648 cm^3
• 极化性: 45.99065 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 4.26
• LOG S: -3.84
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7