3-(4-chlorophenyl)-5-(3-methylfuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 558069
• 分子式: C18H16ClN3O2
• 平均质量: 341.79154
• 单一同位素质量: 341.09310445
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(cco2)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1occc1C
• InChI: InChI=1S/C18H16ClN3O2/c1-11-7-9-24-17(11)18(23)22-8-6-15-14(10-22)16(21-20-15)12-2-4-13(19)5-3-12/h2-5,7,9H,6,8,10H2,1H3,(H,20,21)
• InChIKey: ADXIOHGQOAPZQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-(3-methylfuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(4-chlorophenyl)-5-(3-methylfuran-2-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(4-chlorophenyl)-5-(3-methyl-2-furoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064635
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2417793
• LogD (pH = 7.4): 3.2418706
• Log P: 3.2418718
• 摩尔折射率: 93.5284 cm^3
• 极化性: 35.80358 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.38
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2