1-(2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 549492
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1c(OCC(CN2CCSCC2)O)cccc1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C20H28N4O2S/c25-18(14-23-7-9-27-10-8-23)15-26-20-4-2-1-3-16(20)12-24-6-5-19-17(13-24)11-21-22-19/h1-4,11,18,25H,5-10,12-15H2,(H,21,22)
• InChIKey: ZDOXJLJMWBUPPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.000787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2190695
• LogD (pH = 7.4): 0.8991563
• Log P: 1.6048087
• 摩尔折射率: 111.4374 cm^3
• 极化性: 42.853394 Å^3
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.56
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 7