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

• ChemBase编号: 738492
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C18H21N5O2/c1-25-16-4-2-15(3-5-16)22-7-6-19-18(22)13-21-11-14-10-20-23(8-9-24)17(14)12-21/h2-7,10,24H,8-9,11-13H2,1H3
• InChIKey: PQXFUPYWWGDSSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl)ethanol
• 别名: 2-[5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35848108
• LogD (pH = 7.4): 0.71862626
• Log P: 0.7267619
• 摩尔折射率: 116.5797 cm^3
• 极化性: 36.865158 Å^3
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.57
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 6