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

• ChemBase编号: 502160
• 分子式: C27H27N5O
• 平均质量: 437.53618
• 单一同位素质量: 437.22156051
• SMILES: n1(c(c(cn1)C(NCc1cn(nc1)c1c(OC)cccc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ccccc1n1ncc(c1)CNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C27H27N5O/c1-19(28-15-21-16-29-31(18-21)26-12-6-7-14-27(26)33-3)24-17-30-32(20(24)2)25-13-8-10-22-9-4-5-11-23(22)25/h4-14,16-19,28H,15H2,1-3H3
• InChIKey: IVWUJBDYMLUEGW-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-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: {[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl})amine
• 别名: N-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-[5-methyl-1-(1-naphthyl)-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): 2.3804085
• LogD (pH = 7.4): 4.1148076
• Log P: 4.8756466
• 摩尔折射率: 133.1239 cm^3
• 极化性: 53.032772 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: 4.72
• LOG S: -6.84
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6