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

• ChemBase编号: 448390
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)Cc1ccncc1
• InChI: InChI=1S/C25H26N4O/c1-3-29(17-20-13-15-26-16-14-20)19-22-18-28(2)27-25(22)21-9-11-24(12-10-21)30-23-7-5-4-6-8-23/h4-16,18H,3,17,19H2,1-2H3
• InChIKey: DWLIYOLWIXGRBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9453568
• LogD (pH = 7.4): 3.7111034
• Log P: 4.7394743
• 摩尔折射率: 131.7134 cm^3
• 极化性: 47.837173 Å^3
• 极化表面积: 43.18 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: 5
• 质子供体: 0
• Log P: 4.79
• LOG S: -2.56
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 7