{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 461738
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1(c(c(cn1)C(NCc1cn(nc1)c1c(OC)cccc1)C)C)c1ccccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C23H25N5O/c1-17(21-15-26-28(18(21)2)20-9-5-4-6-10-20)24-13-19-14-25-27(16-19)22-11-7-8-12-23(22)29-3/h4-12,14-17,24H,13H2,1-3H3
• InChIKey: DOLWSHHNLNZHSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3906276
• LogD (pH = 7.4): 3.1250248
• Log P: 3.88617
• 摩尔折射率: 116.6737 cm^3
• 极化性: 45.45042 Å^3
• 极化表面积: 56.9 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: 1
• Log P: 3.55
• LOG S: -5.86
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6