2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase编号: 221322
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c12c3c(c(=O)oc2cc(c(C2=NNC(C2)c2cc(c(cc2)OC)OC)c1O)C)CCCC3
• Canonical SMILES: COc1cc(ccc1OC)C1NN=C(C1)c1c(C)cc2c(c1O)c1CCCCc1c(=O)o2
• InChI: InChI=1S/C25H26N2O5/c1-13-10-21-23(15-6-4-5-7-16(15)25(29)32-21)24(28)22(13)18-12-17(26-27-18)14-8-9-19(30-2)20(11-14)31-3/h8-11,17,26,28H,4-7,12H2,1-3H3
• InChIKey: VNIHIWUSUPKLNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC传统名: 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

登记号

• PubChem SID: 164277232
• PubChem CID: 42648777

理论计算性质

• Acid pKa: 6.828767
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.997426
• LogD (pH = 7.4): 3.3554144
• Log P: 4.018321
• 摩尔折射率: 131.2306 cm^3
• 极化性: 46.277527 Å^3
• 极化表面积: 89.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds