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

• ChemBase编号: 615231
• 分子式: C23H34N4O
• 平均质量: 382.54226
• 单一同位素质量: 382.27326173
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1c(c(CN2CC(CCC2)C)cc(c1)C)C
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1cc(C)cc(c1C)CN1CCCC(C1)C
• InChI: InChI=1S/C23H34N4O/c1-17-5-4-6-25(12-17)13-20-9-18(2)10-21(19(20)3)14-26-15-22-11-24-27(7-8-28)23(22)16-26/h9-11,17,28H,4-8,12-16H2,1-3H3
• InChIKey: RDIFRFKOCSYQOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.394824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86687255
• LogD (pH = 7.4): 0.93745303
• Log P: 3.2316806
• 摩尔折射率: 128.0798 cm^3
• 极化性: 44.490177 Å^3
• 极化表面积: 44.53 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.81
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6