1-{2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 554122
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN1C(=O)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C18H19ClN4O2/c19-13-5-3-12(4-6-13)18-14-10-23(9-7-15(14)20-21-18)17(25)11-22-8-1-2-16(22)24/h3-6H,1-2,7-11H2,(H,20,21)
• InChIKey: KBRKZFCJWFSLGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(4-chlorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.064754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1593328
• LogD (pH = 7.4): 1.159424
• Log P: 1.1594253
• 摩尔折射率: 96.0213 cm^3
• 极化性: 37.48579 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.31
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3