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

• ChemBase编号: 531425
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(Cc1ncncc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)Cc1ccncn1
• InChI: InChI=1S/C23H23N5O/c1-27(16-20-12-13-24-17-25-20)14-19-15-28(2)26-23(19)18-8-10-22(11-9-18)29-21-6-4-3-5-7-21/h3-13,15,17H,14,16H2,1-2H3
• InChIKey: BAIMRORJVDUSRU-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})(pyrimidin-4-ylmethyl)amine
• IUPAC传统名: methyl({[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl})(pyrimidin-4-ylmethyl)amine
• 别名: N-methyl-1-[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]-N-(4-pyrimidinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4733763
• LogD (pH = 7.4): 3.6679256
• Log P: 3.7583
• 摩尔折射率: 125.2638 cm^3
• 极化性: 45.065865 Å^3
• 极化表面积: 56.07 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: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.48
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7