1-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 551703
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCc1c[nH]nc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C19H21N5O2/c1-26-15-4-2-3-14(9-15)19-16-12-24(8-7-17(16)22-23-19)18(25)6-5-13-10-20-21-11-13/h2-4,9-11H,5-8,12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: XQLLXKWHTNXDAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: 3-(3-methoxyphenyl)-5-[3-(1H-pyrazol-4-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.842028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6351812
• LogD (pH = 7.4): 1.635403
• Log P: 1.635406
• 摩尔折射率: 100.0945 cm^3
• 极化性: 38.5246 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.28
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5