2-{5-[(4-methoxy-2,3,6-trimethylphenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 450364
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1c(c(c(cc1C)OC)C)C
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1c(C)cc(c(c1C)C)OC
• InChI: InChI=1S/C18H25N3O2/c1-12-7-18(23-4)14(3)13(2)16(12)10-20-9-15-8-19-21(5-6-22)17(15)11-20/h7-8,22H,5-6,9-11H2,1-4H3
• InChIKey: MYVYLMOPRYWWGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(4-methoxy-2,3,6-trimethylphenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(4-methoxy-2,3,6-trimethylphenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-(4-methoxy-2,3,6-trimethylbenzyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4234033
• LogD (pH = 7.4): 2.383123
• Log P: 2.430695
• 摩尔折射率: 104.4279 cm^3
• 极化性: 35.07468 Å^3
• 极化表面积: 50.52 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: 1.49
• LOG S: -1.76
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5