1-{3-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropyl}piperidin-2-one

• ChemBase编号: 343232
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCN1C(=O)CCCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C21H26N4O3/c1-28-16-6-4-5-15(13-16)21-17-14-25(11-8-18(17)22-23-21)20(27)9-12-24-10-3-2-7-19(24)26/h4-6,13H,2-3,7-12,14H2,1H3,(H,22,23)
• InChIKey: QTIRBDOFIQMROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropyl}piperidin-2-one
• IUPAC传统名: 1-{3-[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropyl}piperidin-2-one
• 别名: 1-{3-[3-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-3-oxopropyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 14.0227585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0792086
• LogD (pH = 7.4): 1.0792896
• Log P: 1.0792907
• 摩尔折射率: 106.9801 cm^3
• 极化性: 41.81212 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 1.59
• LOG S: -3.2
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4