1-[benzyl(methyl)amino]-3-(2-methoxy-5-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)propan-2-ol

• ChemBase编号: 849677
• 分子式: C25H32N4O3
• 平均质量: 436.54658
• 单一同位素质量: 436.2474409
• SMILES: c12c([nH]nc2)CCN(C1)Cc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C25H32N4O3/c1-28(14-19-6-4-3-5-7-19)17-22(30)18-32-25-12-20(8-9-24(25)31-2)15-29-11-10-23-21(16-29)13-26-27-23/h3-9,12-13,22,30H,10-11,14-18H2,1-2H3,(H,26,27)
• InChIKey: WQKQWBAZTLUJKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[benzyl(methyl)amino]-3-(2-methoxy-5-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)propan-2-ol
• 别名: 1-[benzyl(methyl)amino]-3-[2-methoxy-5-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 13.75359
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6103842
• LogD (pH = 7.4): 0.83068323
• Log P: 2.4719281
• 摩尔折射率: 127.7188 cm^3
• 极化性: 48.950264 Å^3
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.69
• LOG S: -2.45
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 9