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

• ChemBase编号: 825622
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1cc(OCCN2CCOCC2)ccc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C20H28N4O3/c25-8-4-24-20-16-23(15-18(20)13-21-24)14-17-2-1-3-19(12-17)27-11-7-22-5-9-26-10-6-22/h1-3,12-13,25H,4-11,14-16H2
• InChIKey: GYKBPWGVHHZMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• 别名: 2-[5-[3-(2-morpholin-4-ylethoxy)benzyl]-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.99136496
• LogD (pH = 7.4): 0.60674065
• Log P: 0.690575
• 摩尔折射率: 116.3979 cm^3
• 极化性: 40.4838 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.54
• LOG S: -0.45
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 8