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

• ChemBase编号: 684116
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: c12c([nH]nc1CO)CCN(C2)Cc1cc(OCC(CN2CCOCC2)O)ccc1
• Canonical SMILES: OCc1n[nH]c2c1CN(CC2)Cc1cccc(c1)OCC(CN1CCOCC1)O
• InChI: InChI=1S/C21H30N4O4/c26-14-21-19-13-25(5-4-20(19)22-23-21)11-16-2-1-3-18(10-16)29-15-17(27)12-24-6-8-28-9-7-24/h1-3,10,17,26-27H,4-9,11-15H2,(H,22,23)
• InChIKey: OCERRSPFQFXHEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179585
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.6382804
• LogD (pH = 7.4): -0.20578285
• Log P: 7.478423E-4
• 摩尔折射率: 112.0112 cm^3
• 极化性: 42.95705 Å^3
• 极化表面积: 94.08 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: 7
• 质子供体: 3
• Log P: -0.2
• LOG S: -0.96
• 极化表面积: 94.08 Å^2
• 可自由旋转的化学键: 8