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

• ChemBase编号: 604155
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c12c(c3c(oc(c3)C)C)n[nH]c2CCN(C1)C(=O)c1ccc(n2nccc2)cc1
• Canonical SMILES: Cc1oc(c(c1)c1n[nH]c2c1CN(CC2)C(=O)c1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C22H21N5O2/c1-14-12-18(15(2)29-14)21-19-13-26(11-8-20(19)24-25-21)22(28)16-4-6-17(7-5-16)27-10-3-9-23-27/h3-7,9-10,12H,8,11,13H2,1-2H3,(H,24,25)
• InChIKey: JKYRWDATOZFJOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.63805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6892467
• LogD (pH = 7.4): 2.6893444
• Log P: 2.6893458
• 摩尔折射率: 112.466 cm^3
• 极化性: 42.78079 Å^3
• 极化表面积: 79.95 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: 3.45
• LOG S: -4.97
• 极化表面积: 79.95 Å^2
• 可自由旋转的化学键: 3