5-cyclopropyl-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole

• ChemBase编号: 730510
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: c1(c(C2CC2)[nH]nc1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cn[nH]c1C1CC1
• InChI: InChI=1S/C15H18N2O3/c1-18-12-6-10(7-13(19-2)15(12)20-3)11-8-16-17-14(11)9-4-5-9/h6-9H,4-5H2,1-3H3,(H,16,17)
• InChIKey: ASYKHODEAHZDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole
• IUPAC传统名: 3-cyclopropyl-4-(3,4,5-trimethoxyphenyl)-2H-pyrazole
• 别名: 5-cyclopropyl-4-(3,4,5-trimethoxyphenyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.40475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0747952
• LogD (pH = 7.4): 2.0749698
• Log P: 2.074972
• 摩尔折射率: 76.6143 cm^3
• 极化性: 30.352543 Å^3
• 极化表面积: 56.37 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: 1
• Log P: 2.37
• LOG S: -3.23
• 极化表面积: 56.37 Å^2
• 可自由旋转的化学键: 5