1-methyl-3-[3-(3,4,5-trimethoxyphenyl)phenyl]-1H-pyrazole

• ChemBase编号: 412427
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: n1c(ccn1C)c1cc(c2cc(c(c(c2)OC)OC)OC)ccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cccc(c1)c1ccn(n1)C
• InChI: InChI=1S/C19H20N2O3/c1-21-9-8-16(20-21)14-7-5-6-13(10-14)15-11-17(22-2)19(24-4)18(12-15)23-3/h5-12H,1-4H3
• InChIKey: NFXRKJZRRLZWTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[3-(3,4,5-trimethoxyphenyl)phenyl]-1H-pyrazole
• IUPAC传统名: 1-methyl-3-[3-(3,4,5-trimethoxyphenyl)phenyl]pyrazole
• 别名: 1-methyl-3-(3',4',5'-trimethoxy-3-biphenylyl)-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.60827
• LogD (pH = 7.4): 3.6083915
• Log P: 3.6083932
• 摩尔折射率: 104.2514 cm^3
• 极化性: 38.39302 Å^3
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.59
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 5