3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one

• ChemBase编号: 761720
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c([nH]nc2)CCN(C(=O)CC(c2cc(O)ccc2)c2ccc(cc2)O)C1
• Canonical SMILES: Oc1cccc(c1)C(c1ccc(cc1)O)CC(=O)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C21H21N3O3/c25-17-6-4-14(5-7-17)19(15-2-1-3-18(26)10-15)11-21(27)24-9-8-20-16(13-24)12-22-23-20/h1-7,10,12,19,25-26H,8-9,11,13H2,(H,22,23)
• InChIKey: MANMWMMCTJSBRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-(3-hydroxyphenyl)-3-(4-hydroxyphenyl)-1-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• 别名: 3-[1-(4-hydroxyphenyl)-3-oxo-3-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)propyl]phenol

理论计算性质

JChem

• Acid pKa: 9.165772
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.269327
• LogD (pH = 7.4): 2.2621367
• Log P: 2.26951
• 摩尔折射率: 103.7851 cm^3
• 极化性: 39.05384 Å^3
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.71
• LOG S: -4.44
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 4