1-{3-[3-(2,5-dimethylfuran-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 624574
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(c3c(oc(c3)C)C)n[nH]c2CCN(C1)C(=O)c1cc(C(=O)C)ccc1
• Canonical SMILES: Cc1oc(c(c1)c1n[nH]c2c1CN(CC2)C(=O)c1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C21H21N3O3/c1-12-9-17(14(3)27-12)20-18-11-24(8-7-19(18)22-23-20)21(26)16-6-4-5-15(10-16)13(2)25/h4-6,9-10H,7-8,11H2,1-3H3,(H,22,23)
• InChIKey: MVBVBKAWTCWPIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(2,5-dimethylfuran-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[3-(2,5-dimethylfuran-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]phenyl}ethanone
• 别名: 1-(3-{[3-(2,5-dimethyl-3-furyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.635587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1611328
• LogD (pH = 7.4): 2.161174
• Log P: 2.1611748
• 摩尔折射率: 104.5071 cm^3
• 极化性: 39.43548 Å^3
• 极化表面积: 79.2 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: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.1
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 3