{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine

• ChemBase编号: 325110
• 分子式: C27H36N4O
• 平均质量: 432.60094
• 单一同位素质量: 432.28891179
• SMILES: n1(nc(c(c1)CN(CC1CN(CC1)CCOC)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)C
• InChI: InChI=1S/C27H36N4O/c1-21-10-11-22(2)26(16-21)31-20-25(27(28-31)24-8-6-5-7-9-24)19-29(3)17-23-12-13-30(18-23)14-15-32-4/h5-11,16,20,23H,12-15,17-19H2,1-4H3
• InChIKey: OBKCFIKGUZTUBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.29095647
• LogD (pH = 7.4): 2.369299
• Log P: 5.097799
• 摩尔折射率: 134.4218 cm^3
• 极化性: 53.433735 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.99
• LOG S: -4.13
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8